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

• ChemBase编号: 542367
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(cc(cc1)C)F
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C20H23FN2O/c1-14-8-9-18(19(21)10-14)20(24)23(3)13-17-11-15-6-4-5-7-16(15)12-22(17)2/h4-10,17H,11-13H2,1-3H3
• InChIKey: OAPLSJVAPNYXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N,4-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-N,4-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]benzamide
• 别名: 2-fluoro-N,4-dimethyl-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): 1.7016506
• LogD (pH = 7.4): 3.3693964
• Log P: 3.7701347
• 摩尔折射率: 95.7989 cm^3
• 极化性: 36.009747 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: 2.42
• LOG S: -3.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3