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

• ChemBase编号: 431435
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(CC)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(CC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc2c(c1)OCO2)OC)C
• InChI: InChI=1S/C25H31N3O6/c1-4-16(2)11-22(29)27-8-7-18-24(21(32-3)13-23(30)28(18)10-9-27)25(31)26-14-17-5-6-19-20(12-17)34-15-33-19/h5-6,12-13,16H,4,7-11,14-15H2,1-3H3,(H,26,31)
• InChIKey: NGFPXFFCEAWLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(3-methylpentanoyl)-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-(3-methylpentanoyl)-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-(3-methylpentanoyl)-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: 14.6617365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0097752
• LogD (pH = 7.4): 1.0097764
• Log P: 1.0097764
• 摩尔折射率: 127.3178 cm^3
• 极化性: 48.368088 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: 1.89
• LOG S: -4.29
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5