2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 718065
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(C(CN(C(=O)Cc2ccc(F)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O/c1-22-13-17-6-4-3-5-16(17)12-19(22)14-23(2)20(24)11-15-7-9-18(21)10-8-15/h3-10,19H,11-14H2,1-2H3
• InChIKey: KBIADSXSXJZFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.88289225
• LogD (pH = 7.4): 2.6299565
• Log P: 3.2368789
• 摩尔折射率: 94.8091 cm^3
• 极化性: 36.302483 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4