4-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 360892
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2n(c(nc2)SC)C)ccc1C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-5-12(8-14(11)22-7-6-18-16(22)24)15(23)19-9-13-10-20-17(25-3)21(13)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,24)(H,19,23)
• InChIKey: POTDZOYJDQIDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.80731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3487674
• LogD (pH = 7.4): 1.442152
• Log P: 1.443513
• 摩尔折射率: 99.2314 cm^3
• 极化性: 36.99789 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.64
• LOG S: -2.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5