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

• ChemBase编号: 451852
• 分子式: C32H38N4O5
• 平均质量: 558.66792
• 单一同位素质量: 558.28422034
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)N1CCOCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H38N4O5/c1-39-30-22-24(8-13-29(30)41-19-14-26-6-2-4-15-33-26)23-36(28-7-3-5-16-34-31(28)37)32(38)25-9-11-27(12-10-25)35-17-20-40-21-18-35/h2,4,6,8-13,15,22,28H,3,5,7,14,16-21,23H2,1H3,(H,34,37)/t28-/m0/s1
• InChIKey: QZGPZCLMGXFLOT-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)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-4-(4-morpholinyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.67978
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1642878
• LogD (pH = 7.4): 3.349227
• Log P: 3.3522367
• 摩尔折射率: 157.2956 cm^3
• 极化性: 60.095085 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.73
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 9