ethyl 7-[4-(trifluoromethyl)benzamido]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 836955
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3/c1-2-28-19(27)25-10-9-13-5-8-17(11-15(13)12-25)24-18(26)14-3-6-16(7-4-14)20(21,22)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,26)
• InChIKey: IWTYPKVUEFUUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.539473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.127258
• LogD (pH = 7.4): 4.1272573
• Log P: 4.127258
• 摩尔折射率: 100.0609 cm^3
• 极化性: 36.252945 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5