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

• ChemBase编号: 379730
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccc(c1)C)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C26H29N3O4S/c1-17-5-6-18(2)20(13-17)25(31)28-9-7-21-24(22(33-4)14-23(30)29(21)11-10-28)26(32)27(3)15-19-8-12-34-16-19/h5-6,8,12-14,16H,7,9-11,15H2,1-4H3
• InChIKey: WSFRPPYYEARVRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3949842
• LogD (pH = 7.4): 2.394986
• Log P: 2.394986
• 摩尔折射率: 135.9288 cm^3
• 极化性: 50.067604 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.1
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4