N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 401590
• 分子式: C30H31N5O3
• 平均质量: 509.59884
• 单一同位素质量: 509.24268988
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)Cn1cccn1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H31N5O3/c36-29-28(10-2-4-16-32-29)35(30(37)25-8-5-7-24(19-25)20-34-18-6-17-33-34)21-23-11-13-27(14-12-23)38-22-26-9-1-3-15-31-26/h1,3,5-9,11-15,17-19,28H,2,4,10,16,20-22H2,(H,32,36)/t28-/m0/s1
• InChIKey: IEMJOAFENYLKPP-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-3-(pyrazol-1-ylmethyl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-3-(1H-pyrazol-1-ylmethyl)-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.766758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5276873
• LogD (pH = 7.4): 3.5355833
• Log P: 3.535685
• 摩尔折射率: 156.1459 cm^3
• 极化性: 55.491528 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.08
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9