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

• ChemBase编号: 379158
• 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(Cc1c(cc(cc1)C)C)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C28H33N3O4/c1-19-5-8-22(20(2)15-19)18-30-12-11-24-27(25(35-4)16-26(32)31(24)14-13-30)28(33)29-17-21-6-9-23(34-3)10-7-21/h5-10,15-16H,11-14,17-18H2,1-4H3,(H,29,33)
• InChIKey: FDRLBOSMHXNTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethylphenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,4-dimethylphenyl)methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,4-dimethylbenzyl)-9-methoxy-N-(4-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: 15.012492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58780223
• LogD (pH = 7.4): 2.3213356
• Log P: 2.876601
• 摩尔折射率: 140.0604 cm^3
• 极化性: 52.59922 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: -5.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5