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

• ChemBase编号: 467853
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N(C(=O)c1cc(c(cc1)OC)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H31N3O5/c1-34-25-14-11-21(17-26(25)35-2)28(33)31(24-8-4-6-16-30-27(24)32)18-20-9-12-23(13-10-20)36-19-22-7-3-5-15-29-22/h3,5,7,9-15,17,24H,4,6,8,16,18-19H2,1-2H3,(H,30,32)/t24-/m0/s1
• InChIKey: CVKWIPDZIHYHFB-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0601346
• LogD (pH = 7.4): 3.067909
• Log P: 3.0680094
• 摩尔折射率: 135.5563 cm^3
• 极化性: 52.374874 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.81
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7