2-(dimethyl-1,3-thiazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 714357
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)Cc2nc(sc2C)C)cccc1
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H20N4OS/c1-12-16(21-14(3)24-12)10-18(23)20-11-15-6-4-5-7-17(15)22-9-8-19-13(22)2/h4-9H,10-11H2,1-3H3,(H,20,23)
• InChIKey: XQNWPJOQDNLXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.245066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4952348
• LogD (pH = 7.4): 2.3183362
• Log P: 2.4519985
• 摩尔折射率: 105.4196 cm^3
• 极化性: 36.793694 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5