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

• ChemBase编号: 706321
• 分子式: C20H25F3N2O5
• 平均质量: 430.4181096
• 单一同位素质量: 430.17155657
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(F)(F)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O5/c1-29-19(28)18-14-7-9-24(16(26)6-8-20(21,22)23)10-11-25(14)17(27)12-15(18)30-13-4-2-3-5-13/h12-13H,2-11H2,1H3
• InChIKey: ONNHAJMPAWNQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-(4,4,4-trifluorobutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-(4,4,4-trifluorobutanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-(4,4,4-trifluorobutanoyl)-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): 1.4378393
• LogD (pH = 7.4): 1.4378394
• Log P: 1.4378394
• 摩尔折射率: 103.0354 cm^3
• 极化性: 38.248653 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.39
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5