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

• ChemBase编号: 448799
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: N1(C(=O)CO)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)15-4-1-13(2-5-15)18(27)23-16-6-3-12-7-8-24(17(26)11-25)10-14(12)9-16/h1-6,9,25H,7-8,10-11H2,(H,23,27)
• InChIKey: GKUHLOQQQBPELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-(2-glycoloyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.282079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3339107
• LogD (pH = 7.4): 2.3339102
• Log P: 2.3339107
• 摩尔折射率: 95.3909 cm^3
• 极化性: 34.36781 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4