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

• ChemBase编号: 433639
• 分子式: C19H20ClFN2O
• 平均质量: 346.8263032
• 单一同位素质量: 346.12481917
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(cc(cc1)F)Cl
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H20ClFN2O/c1-22-11-14-6-4-3-5-13(14)9-16(22)12-23(2)19(24)17-8-7-15(21)10-18(17)20/h3-8,10,16H,9,11-12H2,1-2H3
• InChIKey: UGXPROKMHZFEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 2-chloro-4-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7794422
• LogD (pH = 7.4): 3.4518754
• Log P: 3.860758
• 摩尔折射率: 95.5625 cm^3
• 极化性: 36.143024 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.22
• LOG S: -4.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3