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

• ChemBase编号: 500471
• 分子式: C29H33N3O6
• 平均质量: 519.58882
• 单一同位素质量: 519.23693579
• SMILES: N(C(=O)c1cc(c(c(c1)OC)OC)OC)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C29H33N3O6/c1-35-25-16-21(17-26(36-2)27(25)37-3)29(34)32(24-9-5-7-15-31-28(24)33)18-20-10-12-23(13-11-20)38-19-22-8-4-6-14-30-22/h4,6,8,10-14,16-17,24H,5,7,9,15,18-19H2,1-3H3,(H,31,33)/t24-/m0/s1
• InChIKey: IGSMMNHBLLRIEV-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4686985
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9024634
• LogD (pH = 7.4): 2.9102376
• Log P: 2.9103382
• 摩尔折射率: 142.0195 cm^3
• 极化性: 54.90642 Å^3
• 极化表面积: 99.22 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: 7
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.46
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 7