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

• ChemBase编号: 623527
• 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)c1sc(cc1)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H25N3O6S/c1-15-3-6-21(35-15)25(31)27-8-7-17-23(20(32-2)12-22(29)28(17)10-9-27)24(30)26-13-16-4-5-18-19(11-16)34-14-33-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,26,30)
• InChIKey: AXGGQHZQIVADCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(5-methylthiophene-2-carbonyl)-7-oxo-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-3-(5-methylthiophene-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-[(5-methyl-2-thienyl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.486006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.546
• LogD (pH = 7.4): 1.5460007
• Log P: 1.5460007
• 摩尔折射率: 131.557 cm^3
• 极化性: 49.01899 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.12
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4