2-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 557316
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCN(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C18H21N3OS/c1-14-8-11-23-17(14)13-21(10-9-20(2)3)18(22)16-7-5-4-6-15(16)12-19/h4-8,11H,9-10,13H2,1-3H3
• InChIKey: RXXRIJAPJPMEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44289565
• LogD (pH = 7.4): 2.1983607
• Log P: 3.2967548
• 摩尔折射率: 95.2142 cm^3
• 极化性: 35.725952 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.42
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 6