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

• ChemBase编号: 554564
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(CN(C(=O)Cc2sccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)Cc1cccs1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H22N2OS/c1-19-12-15-7-4-3-6-14(15)10-16(19)13-20(2)18(21)11-17-8-5-9-22-17/h3-9,16H,10-13H2,1-2H3
• InChIKey: ZNGJGSDKNKIXJN-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-(thiophen-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(thiophen-2-yl)acetamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7205013
• LogD (pH = 7.4): 2.453521
• Log P: 3.0070581
• 摩尔折射率: 91.4826 cm^3
• 极化性: 35.30549 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: 2.54
• LOG S: -3.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4