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

• ChemBase编号: 569478
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)Cn1ccnc1c1ccccc1)C
• InChI: InChI=1S/C18H19N3OS/c1-14-8-9-16(23-14)12-20(2)17(22)13-21-11-10-19-18(21)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
• InChIKey: ITIZRSGTNZNECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.942473
• LogD (pH = 7.4): 3.4861462
• Log P: 3.5048301
• 摩尔折射率: 103.2701 cm^3
• 极化性: 35.98369 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5