N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 529331
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-14-16(24-13-20-14)8-10-21(2)17(23)12-22-11-9-19-18(22)15-6-4-3-5-7-15/h3-7,9,11,13H,8,10,12H2,1-2H3
• InChIKey: LPNWSURHOBAOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5946659
• LogD (pH = 7.4): 2.1386635
• Log P: 2.1573517
• 摩尔折射率: 105.7733 cm^3
• 极化性: 36.944904 Å^3
• 极化表面积: 51.02 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: 1.55
• LOG S: -3.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6