3-cyano-5-fluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 595736
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C20H20FN3O/c1-23-12-16-6-4-3-5-15(16)10-19(23)13-24(2)20(25)17-7-14(11-22)8-18(21)9-17/h3-9,19H,10,12-13H2,1-2H3
• InChIKey: YFGKGMVJVNEWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 3-cyano-5-fluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0478086
• LogD (pH = 7.4): 2.7142637
• Log P: 3.1128097
• 摩尔折射率: 96.4793 cm^3
• 极化性: 36.077427 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3