3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 328332
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C28H33N3O4/c1-19-8-9-22(14-20(19)2)18-30-11-10-24-27(25(35-4)16-26(32)31(24)13-12-30)28(33)29-17-21-6-5-7-23(15-21)34-3/h5-9,14-16H,10-13,17-18H2,1-4H3,(H,29,33)
• InChIKey: VRRNTUBSLBDXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethylbenzyl)-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.075433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72669613
• LogD (pH = 7.4): 2.4223835
• Log P: 2.876601
• 摩尔折射率: 140.0604 cm^3
• 极化性: 52.598938 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5