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7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
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ChemBase ID:
323607
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Molecular Formular:
C19H19N3O3
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Molecular Mass:
337.37246
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Monoisotopic Mass:
337.14264148
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3c(NC(=O)CO3)cc2)C(c2cnccc2)CCCC1
Canonical SMILES:
O=C1COc2c(N1)ccc(c2)C(=O)N1CCCCC1c1cccnc1
InChI:
InChI=1S/C19H19N3O3/c23-18-12-25-17-10-13(6-7-15(17)21-18)19(24)22-9-2-1-5-16(22)14-4-3-8-20-11-14/h3-4,6-8,10-11,16H,1-2,5,9,12H2,(H,21,23)
InChIKey:
UKPGZYREELYXNO-UHFFFAOYSA-N
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Cite this record
CBID:323607 http://www.chembase.cn/molecule-323607.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
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IUPAC Traditional name
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7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
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Synonyms
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7-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-2H-1,4-benzoxazin-3(4H)-one
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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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11.362012
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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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LogD (pH = 5.5)
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1.4009528
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LogD (pH = 7.4)
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1.4685423
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Log P
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1.4695402
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Molar Refractivity
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93.9648 cm3
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Polarizability
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35.173428 Å3
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Polar Surface Area
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71.53 Å2
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Rotatable Bonds
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2
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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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0.86
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LOG S
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-1.09
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Polar Surface Area
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71.53 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent