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

• ChemBase编号: 349516
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(CN(C(=O)CSC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CSCC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C15H22N2OS/c1-16-9-13-7-5-4-6-12(13)8-14(16)10-17(2)15(18)11-19-3/h4-7,14H,8-11H2,1-3H3
• InChIKey: DRYBTSVASIGNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12589957
• LogD (pH = 7.4): 1.514744
• Log P: 1.8734117
• 摩尔折射率: 82.351 cm^3
• 极化性: 31.971893 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: 1.8
• LOG S: -2.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4