3-(2H-1,3-benzodioxol-4-ylmethyl)-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: 325307
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H25N3O5S/c1-30-20-11-21(28)27-9-8-26(13-17-3-2-4-19-23(17)32-15-31-19)7-5-18(27)22(20)24(29)25-12-16-6-10-33-14-16/h2-4,6,10-11,14H,5,7-9,12-13,15H2,1H3,(H,25,29)
• InChIKey: XRQFOFFVRXZYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-4-ylmethyl)-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-(2H-1,3-benzodioxol-4-ylmethyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1,3-benzodioxol-4-ylmethyl)-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: 14.741317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09565821
• LogD (pH = 7.4): 1.3144656
• Log P: 1.4111048
• 摩尔折射率: 126.3875 cm^3
• 极化性: 47.714237 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5