methyl 3-(5-ethyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 344584
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CC)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C24H32N4O6/c1-3-17-15-18(25-34-17)23(30)27-10-7-19-22(24(31)32-2)20(16-21(29)28(19)12-11-27)33-14-13-26-8-5-4-6-9-26/h15-16H,3-14H2,1-2H3
• InChIKey: YWEYXJSVXNMKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-ethyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-ethyl-1,2-oxazole-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-ethyl-3-isoxazolyl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1650732
• LogD (pH = 7.4): -0.50207067
• Log P: 0.943536
• 摩尔折射率: 128.1863 cm^3
• 极化性: 47.53377 Å^3
• 极化表面积: 105.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.89
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6