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

• ChemBase编号: 694338
• 分子式: C23H24FN5O5
• 平均质量: 469.4655632
• 单一同位素质量: 469.17614711
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1ncnc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C23H24FN5O5/c1-33-23(32)22-18-6-8-27(21(31)13-28-15-25-14-26-28)9-10-29(18)20(30)12-19(22)34-11-7-16-4-2-3-5-17(16)24/h2-5,12,14-15H,6-11,13H2,1H3
• InChIKey: JCFTZSZHWNJYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[2-(1H-1,2,4-triazol-1-yl)acetyl]-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]-7-oxo-3-[2-(1,2,4-triazol-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(1H-1,2,4-triazol-1-ylacetyl)-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): 0.31941834
• LogD (pH = 7.4): 0.3196204
• Log P: 0.31962296
• 摩尔折射率: 133.7714 cm^3
• 极化性: 45.14754 Å^3
• 极化表面积: 106.86 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: 1.75
• LOG S: -3.33
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7