N-[2-(pent-4-enoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 654846
• 分子式: C22H21F3N2O2
• 平均质量: 402.4095496
• 单一同位素质量: 402.15551258
• SMILES: N1(C(=O)CCC=C)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N2O2/c1-2-3-4-20(28)27-12-11-15-7-10-19(13-17(15)14-27)26-21(29)16-5-8-18(9-6-16)22(23,24)25/h2,5-10,13H,1,3-4,11-12,14H2,(H,26,29)
• InChIKey: FJVLZYVEUPWHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pent-4-enoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(pent-4-enoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[2-(4-pentenoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.539812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.436844
• LogD (pH = 7.4): 4.4368434
• Log P: 4.436844
• 摩尔折射率: 107.5617 cm^3
• 极化性: 38.90273 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5