N-[2-(dimethylamino)ethyl]-2-(1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 735397
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Cn1cncc1
• Canonical SMILES: CN(CCN(C(=O)Cn1cncc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H22N4OS/c1-13-4-5-14(21-13)10-19(9-8-17(2)3)15(20)11-18-7-6-16-12-18/h4-7,12H,8-11H2,1-3H3
• InChIKey: DZHNUUYRSQTPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(1H-imidazol-1-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8793143
• LogD (pH = 7.4): 0.34051955
• Log P: 1.4987046
• 摩尔折射率: 86.1876 cm^3
• 极化性: 32.77925 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.9
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7