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

• ChemBase编号: 334727
• 分子式: C25H26FN3O6
• 平均质量: 483.4888432
• 单一同位素质量: 483.18056379
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1noc(c1)CC)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C25H26FN3O6/c1-3-17-14-19(27-35-17)24(31)28-10-8-20-23(25(32)33-2)21(15-22(30)29(20)12-11-28)34-13-9-16-6-4-5-7-18(16)26/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: WGLWLPVDYHGQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-ethyl-1,2-oxazole-3-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-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)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(5-ethyl-3-isoxazolyl)carbonyl]-9-[2-(2-fluorophenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2303617
• LogD (pH = 7.4): 2.2303617
• Log P: 2.2303617
• 摩尔折射率: 127.6092 cm^3
• 极化性: 46.75721 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6