N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 334145
• 分子式: C30H34N2O6
• 平均质量: 518.60076
• 单一同位素质量: 518.24168682
• SMILES: N(C(=O)c1ccc(cc1)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C30H34N2O6/c1-35-24-13-9-23(10-14-24)30(34)32(28-6-4-5-15-31-29(28)33)19-21-7-11-25(12-8-21)38-20-22-16-26(36-2)18-27(17-22)37-3/h7-14,16-18,28H,4-6,15,19-20H2,1-3H3,(H,31,33)/t28-/m0/s1
• InChIKey: RCSAUGSSRWWBON-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-4-methoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.633454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0465384
• LogD (pH = 7.4): 4.0465384
• Log P: 4.046539
• 摩尔折射率: 144.6986 cm^3
• 极化性: 55.786594 Å^3
• 极化表面积: 86.33 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: 5.05
• LOG S: -5.12
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7