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

• ChemBase编号: 428705
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)CC(C)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C25H29N3O7/c1-15(2)10-18(29)25(32)27-7-6-17-23(21(33-3)12-22(30)28(17)9-8-27)24(31)26-13-16-4-5-19-20(11-16)35-14-34-19/h4-5,11-12,15H,6-10,13-14H2,1-3H3,(H,26,31)
• InChIKey: ZLUWAZRGUJQVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(4-methyl-2-oxopentanoyl)-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-(4-methyl-2-oxopentanoyl)-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-(4-methyl-2-oxopentanoyl)-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: 14.602237
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8544266
• LogD (pH = 7.4): 0.85442734
• Log P: 0.8544274
• 摩尔折射率: 128.0628 cm^3
• 极化性: 48.483135 Å^3
• 极化表面积: 114.48 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.19
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 5