N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 464331
• 分子式: C19H18F4N2O
• 平均质量: 366.3526328
• 单一同位素质量: 366.13552609
• SMILES: N1(C(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)Cc2c(C1)cccc2)C
• Canonical SMILES: Fc1cc(CNC(=O)C2Cc3ccccc3CN2C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F4N2O/c1-25-11-14-5-3-2-4-13(14)8-17(25)18(26)24-10-12-6-15(19(21,22)23)9-16(20)7-12/h2-7,9,17H,8,10-11H2,1H3,(H,24,26)
• InChIKey: LPGSGIUCGCMZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3798504
• LogD (pH = 7.4): 3.6836264
• Log P: 3.8062277
• 摩尔折射率: 91.2618 cm^3
• 极化性: 33.710617 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4