3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 832149
• 分子式: C23H32N4O5
• 平均质量: 444.52398
• 单一同位素质量: 444.23727014
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(onc1CC)C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C23H32N4O5/c1-6-16-20(15(4)32-25-16)23(30)26-10-8-17-21(22(29)24-9-7-14(2)3)18(31-5)13-19(28)27(17)12-11-26/h13-14H,6-12H2,1-5H3,(H,24,29)
• InChIKey: ODFOXCXIONWLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-9-methoxy-N-(3-methylbutyl)-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: 14.689128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6464746
• LogD (pH = 7.4): 0.6464827
• Log P: 0.6464828
• 摩尔折射率: 123.4636 cm^3
• 极化性: 45.23295 Å^3
• 极化表面积: 104.98 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: 1.62
• LOG S: -4.98
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 4