N,N-dimethyl-7-[4-(trifluoromethyl)benzamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 440637
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: N1(C(=O)N(C)C)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C20H20F3N3O2/c1-25(2)19(28)26-10-9-13-5-8-17(11-15(13)12-26)24-18(27)14-3-6-16(7-4-14)20(21,22)23/h3-8,11H,9-10,12H2,1-2H3,(H,24,27)
• InChIKey: CHEPAAOKSIJDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[4-(trifluoromethyl)benzamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N,N-dimethyl-7-[4-(trifluoromethyl)benzamido]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N,N-dimethyl-7-{[4-(trifluoromethyl)benzoyl]amino}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.539619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2649653
• LogD (pH = 7.4): 3.264965
• Log P: 3.2649653
• 摩尔折射率: 102.1588 cm^3
• 极化性: 36.665558 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.56
• LOG S: -5.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3