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

• ChemBase编号: 562815
• 分子式: C26H24FN3O6
• 平均质量: 493.4836632
• 单一同位素质量: 493.16491372
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H24FN3O6/c1-34-22-13-23(31)30-11-10-29(26(33)17-3-5-18(27)6-4-17)9-8-19(30)24(22)25(32)28-14-16-2-7-20-21(12-16)36-15-35-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32)
• InChIKey: ILQHXRCPCVROJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(4-fluorobenzoyl)-9-methoxy-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)-3-(4-fluorobenzoyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorobenzoyl)-9-methoxy-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: 14.507457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1299596
• LogD (pH = 7.4): 1.1299604
• Log P: 1.1299605
• 摩尔折射率: 129.8272 cm^3
• 极化性: 48.256947 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: 1.82
• LOG S: -5.05
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4