N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase编号: 612340
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(nc2c1cccc2)C)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H22N4OS/c1-11(18-12(2)24-14(4)20-18)21(5)17(23)10-22-13(3)19-15-8-6-7-9-16(15)22/h6-9,11H,10H2,1-5H3
• InChIKey: RGBQPUJYMQTQLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8855145
• LogD (pH = 7.4): 2.506539
• Log P: 2.5270653
• 摩尔折射率: 95.2958 cm^3
• 极化性: 37.70422 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.73
• LOG S: -4.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4