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1-phenyl-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide
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ChemBase ID:
320736
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Molecular Formular:
C22H26N2O3S
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Molecular Mass:
398.51844
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Monoisotopic Mass:
398.1664137
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1(CC1)c1ccccc1)c2)CCC
Canonical SMILES:
CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
InChI:
InChI=1S/C22H26N2O3S/c1-2-14-28(26,27)24-13-10-17-8-9-20(15-18(17)16-24)23-21(25)22(11-12-22)19-6-4-3-5-7-19/h3-9,15H,2,10-14,16H2,1H3,(H,23,25)
InChIKey:
YHVQYDHXNBPJRX-UHFFFAOYSA-N
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Cite this record
CBID:320736 http://www.chembase.cn/molecule-320736.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-phenyl-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide
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IUPAC Traditional name
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1-phenyl-N-[2-(propane-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropane-1-carboxamide
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Synonyms
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1-phenyl-N-[2-(propylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]cyclopropanecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.577175
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.4153087
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LogD (pH = 7.4)
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3.4153085
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Log P
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3.4153087
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Molar Refractivity
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112.0371 cm3
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Polarizability
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43.376225 Å3
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Polar Surface Area
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66.48 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.12
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LOG S
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-5.96
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Polar Surface Area
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66.48 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent