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

• ChemBase编号: 545008
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1(C(C(=O)N(CCc2c(ncs2)C)C)C)c(ncc1)C
• Canonical SMILES: CN(C(=O)C(n1ccnc1C)C)CCc1scnc1C
• InChI: InChI=1S/C14H20N4OS/c1-10-13(20-9-16-10)5-7-17(4)14(19)11(2)18-8-6-15-12(18)3/h6,8-9,11H,5,7H2,1-4H3
• InChIKey: ZRUCIKYLMFEXGP-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-imidazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17543529
• LogD (pH = 7.4): 0.61522007
• Log P: 0.8244104
• 摩尔折射率: 79.6063 cm^3
• 极化性: 30.315119 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: 0.27
• LOG S: -2.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5