2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide

• ChemBase编号: 441280
• 分子式: C15H19F3N2OS
• 平均质量: 332.3843696
• 单一同位素质量: 332.1170189
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCSC(F)(F)F)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCSC(F)(F)F
• InChI: InChI=1S/C15H19F3N2OS/c1-11(14(21)19-7-9-22-15(16,17)18)20-8-6-12-4-2-3-5-13(12)10-20/h2-5,11H,6-10H2,1H3,(H,19,21)
• InChIKey: KBRACEWFQZPRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{2-[(trifluoromethyl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.932884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0947504
• LogD (pH = 7.4): 3.420463
• Log P: 3.5508902
• 摩尔折射率: 82.5602 cm^3
• 极化性: 31.154476 Å^3
• 极化表面积: 32.34 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: 4.41
• LOG S: -5.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6