N-benzyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase编号: 584095
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: S(=O)(=O)(N1Cc2cc(C(F)(F)F)ccc2CC1)NCc1ccccc1
• Canonical SMILES: FC(c1ccc2c(c1)CN(CC2)S(=O)(=O)NCc1ccccc1)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c18-17(19,20)16-7-6-14-8-9-22(12-15(14)10-16)25(23,24)21-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2
• InChIKey: LSNDWSJUCNYCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC传统名: N-benzyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• 别名: N-benzyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.839486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0464058
• LogD (pH = 7.4): 3.0462677
• Log P: 3.0464075
• 摩尔折射率: 90.0402 cm^3
• 极化性: 34.45156 Å^3
• 极化表面积: 49.41 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: 2.83
• LOG S: -4.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2