1-oxo-N-(2,2,2-trifluoroethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 510223
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)6-17-11(19)9-5-16-10(18)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,16,18)(H,17,19)
• InChIKey: CKJPMZXIOUTMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-(2,2,2-trifluoroethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 1-oxo-N-(2,2,2-trifluoroethyl)-2H-isoquinoline-4-carboxamide
• 别名: 1-oxo-N-(2,2,2-trifluoroethyl)-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.53786
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1871111
• LogD (pH = 7.4): 1.1843567
• Log P: 1.1871467
• 摩尔折射率: 61.604 cm^3
• 极化性: 22.130512 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.24
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3