2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}butanamide

• ChemBase编号: 776437
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n(c(nc1)SC)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C19H25N5OS/c1-5-15(18(25)20-11-13-12-21-19(26-4)23(13)3)24-16-10-8-7-9-14(16)22-17(24)6-2/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,25)
• InChIKey: NLFIQGAQYLLJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.683422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7200084
• LogD (pH = 7.4): 3.3389237
• Log P: 3.3549314
• 摩尔折射率: 105.328 cm^3
• 极化性: 41.737522 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7