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

• ChemBase编号: 326520
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC=C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C24H27N3O6/c1-3-4-5-21(28)26-9-8-17-23(20(31-2)13-22(29)27(17)11-10-26)24(30)25-14-16-6-7-18-19(12-16)33-15-32-18/h3,6-7,12-13H,1,4-5,8-11,14-15H2,2H3,(H,25,30)
• InChIKey: HQMIEZWDLPPUFS-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-(pent-4-enoyl)-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-(pent-4-enoyl)-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-(4-pentenoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41876832
• LogD (pH = 7.4): 0.41876927
• Log P: 0.4187693
• 摩尔折射率: 122.8133 cm^3
• 极化性: 46.28793 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.71
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6