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

• ChemBase编号: 350298
• 分子式: C30H35N3O6
• 平均质量: 533.6154
• 单一同位素质量: 533.25258586
• SMILES: N(C(=O)c1cc(cc(c1)OC)OC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cc(OC)cc(c1)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H35N3O6/c1-36-24-17-22(18-25(19-24)37-2)30(35)33(26-9-5-7-14-32-29(26)34)20-21-10-11-27(28(16-21)38-3)39-15-12-23-8-4-6-13-31-23/h4,6,8,10-11,13,16-19,26H,5,7,9,12,14-15,20H2,1-3H3,(H,32,34)/t26-/m0/s1
• InChIKey: AJKQGLBUYWQGTP-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56451
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.959403
• LogD (pH = 7.4): 3.144341
• Log P: 3.1473508
• 摩尔折射率: 146.7189 cm^3
• 极化性: 56.670704 Å^3
• 极化表面积: 99.22 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: 3.63
• LOG S: -5.42
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 8