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

• ChemBase编号: 473851
• 分子式: C25H25N3O6S
• 平均质量: 495.5475
• 单一同位素质量: 495.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cscc1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C25H25N3O6S/c1-32-21-12-23(30)28-8-7-27(22(29)11-17-5-9-35-14-17)6-4-18(28)24(21)25(31)26-13-16-2-3-19-20(10-16)34-15-33-19/h2-3,5,9-10,12,14H,4,6-8,11,13,15H2,1H3,(H,26,31)
• InChIKey: OCDFVVREXJRBCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7478651
• LogD (pH = 7.4): 0.74786586
• Log P: 0.74786586
• 摩尔折射率: 130.768 cm^3
• 极化性: 49.284786 Å^3
• 极化表面积: 97.41 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: 2.96
• LOG S: -4.48
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5