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

• ChemBase编号: 341685
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C17H20N4OS/c1-12-16(23-11-18-12)8-9-20(3)17(22)10-21-13(2)19-14-6-4-5-7-15(14)21/h4-7,11H,8-10H2,1-3H3
• InChIKey: VFJLRXSBRKAVQH-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-methyl-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-benzodiazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-methyl-1H-benzimidazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0217788
• LogD (pH = 7.4): 1.6398855
• Log P: 1.6603743
• 摩尔折射率: 91.0681 cm^3
• 极化性: 35.942772 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.04
• LOG S: -3.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5