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

• ChemBase编号: 390550
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(OC)ccc1)OC)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H29N3O5S/c1-31-20-6-4-5-18(24(20)33-3)15-27-9-7-19-23(25(30)26-14-17-8-12-34-16-17)21(32-2)13-22(29)28(19)11-10-27/h4-6,8,12-13,16H,7,9-11,14-15H2,1-3H3,(H,26,30)
• InChIKey: RMYKZNNYHKSMPC-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.757144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10722499
• LogD (pH = 7.4): 1.3648777
• Log P: 1.4725288
• 摩尔折射率: 133.547 cm^3
• 极化性: 50.271805 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5