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

• ChemBase编号: 316539
• 分子式: C25H31FN2O5
• 平均质量: 458.5224432
• 单一同位素质量: 458.22170032
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(CC)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccc1F)C
• InChI: InChI=1S/C25H31FN2O5/c1-4-17(2)15-22(29)27-11-9-20-24(25(31)32-3)21(16-23(30)28(20)13-12-27)33-14-10-18-7-5-6-8-19(18)26/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: SXRPMHLXXIPCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methylpentanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methylpentanoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methylpentanoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7803996
• LogD (pH = 7.4): 2.7804
• Log P: 2.7804
• 摩尔折射率: 124.5725 cm^3
• 极化性: 46.888985 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.24
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7