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N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
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ChemBase ID:
161572
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Molecular Formular:
C33H36N2O4
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Molecular Mass:
524.64994
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Monoisotopic Mass:
524.26750764
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SMILES and InChIs
SMILES:
C(C(N(CC(c1cc(c(cc1)OCc1ccccc1)NC=O)O)Cc1ccccc1)C)c1ccc(cc1)OC
Canonical SMILES:
O=CNc1cc(ccc1OCc1ccccc1)C(CN(C(Cc1ccc(cc1)OC)C)Cc1ccccc1)O
InChI:
InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)
InChIKey:
RVGUTXYKHMDBPX-UHFFFAOYSA-N
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Cite this record
CBID:161572 http://www.chembase.cn/molecule-161572.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
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IUPAC Traditional name
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N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
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Synonyms
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rac-N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-formamidophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.037261
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.608587
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LogD (pH = 7.4)
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3.7269294
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Log P
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6.0366325
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Molar Refractivity
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156.8737 cm3
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Polarizability
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60.39519 Å3
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Polar Surface Area
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71.03 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent