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

• ChemBase编号: 478450
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cccc(c1)Cn1cccn1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H35N5O4/c1-40-30-21-25(12-13-29(30)41-19-14-27-10-2-4-15-33-27)23-37(28-11-3-5-16-34-31(28)38)32(39)26-9-6-8-24(20-26)22-36-18-7-17-35-36/h2,4,6-10,12-13,15,17-18,20-21,28H,3,5,11,14,16,19,22-23H2,1H3,(H,34,38)/t28-/m0/s1
• InChIKey: BRVVTSYZIMTYAP-NDEPHWFRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671211
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4269555
• LogD (pH = 7.4): 3.6120152
• Log P: 3.6150265
• 摩尔折射率: 167.3085 cm^3
• 极化性: 59.782745 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.43
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10