2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 840508
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C17H24N4OS/c1-13-6-5-7-14(12-13)15(20(2)3)16(22)18-9-11-23-17-19-8-10-21(17)4/h5-8,10,12,15H,9,11H2,1-4H3,(H,18,22)
• InChIKey: FKNSNHXWYOIWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.340294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46018612
• LogD (pH = 7.4): 2.2099607
• Log P: 2.4944456
• 摩尔折射率: 96.5666 cm^3
• 极化性: 37.107773 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7