N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 518854
• Molecular Formular: C27H29ClN4O4
• Molecular Mass: 508.99656
• Monoisotopic Mass: 508.18773311
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccc(cc1)n1cccn1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H29ClN4O4/c1-19(28)18-36-25-16-20(7-12-24(25)35-2)17-31(23-6-3-4-13-29-26(23)33)27(34)21-8-10-22(11-9-21)32-15-5-14-30-32/h5,7-12,14-16,23H,1,3-4,6,13,17-18H2,2H3,(H,29,33)/t23-/m0/s1
• InChIKey: WEUQJCIAUKUKGS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6911821
• LogD (pH = 7.4): 3.6912384
• Log P: 3.6912394
• Molar Refractivity: 139.4002 cm^3
• Polarizability: 53.518665 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.7
• LOG S: -6.17
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8