N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 692665
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c2ncc[nH]2)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(c1)c1ncc[nH]1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-11(16-12(2)24-13(3)21-16)22(4)18(23)15-7-5-6-14(10-15)17-19-8-9-20-17/h5-11H,1-4H3,(H,19,20)
• InChIKey: YLENHZVEGCAAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6240835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3123813
• LogD (pH = 7.4): 2.9514225
• Log P: 2.979966
• 摩尔折射率: 106.2759 cm^3
• 极化性: 36.64916 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4