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

• ChemBase编号: 527454
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(C)cccc1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C27H27N3O6/c1-17-5-3-4-6-19(17)27(33)29-10-9-20-25(23(34-2)14-24(31)30(20)12-11-29)26(32)28-15-18-7-8-21-22(13-18)36-16-35-21/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,28,32)
• InChIKey: ADFQKYHAMLDTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(2-methylbenzoyl)-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-(2-methylbenzoyl)-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-(2-methylbenzoyl)-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: 14.570283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.500679
• LogD (pH = 7.4): 1.5006799
• Log P: 1.50068
• 摩尔折射率: 134.652 cm^3
• 极化性: 50.291622 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: 2.1
• LOG S: -5.16
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4