methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 409677
• 分子式: C23H33N3O7
• 平均质量: 463.52402
• 单一同位素质量: 463.23185041
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)CC(C)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H33N3O7/c1-16(2)14-18(27)22(29)25-5-4-17-21(23(30)31-3)19(15-20(28)26(17)7-6-25)33-13-10-24-8-11-32-12-9-24/h15-16H,4-14H2,1-3H3
• InChIKey: JMXJJYRCUJZWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methyl-2-oxopentanoyl)-9-[2-(4-morpholinyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.90312886
• LogD (pH = 7.4): 0.19915572
• Log P: 0.2693588
• 摩尔折射率: 122.8271 cm^3
• 极化性: 46.693195 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.93
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7