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

• ChemBase编号: 385186
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)OC)OC)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H30N4O5S/c1-27(16-22-26-8-12-35-22)25(31)24-18-7-9-28(10-11-29(18)23(30)14-21(24)34-4)15-17-5-6-19(32-2)20(13-17)33-3/h5-6,8,12-14H,7,9-11,15-16H2,1-4H3
• InChIKey: RAAVDRBAIOFOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethoxybenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8311476
• LogD (pH = 7.4): 0.51106465
• Log P: 0.6477222
• 摩尔折射率: 135.8733 cm^3
• 极化性: 51.258617 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.98
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5