N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 858699
• 分子式: C14H14N4O2S2
• 平均质量: 334.41656
• 单一同位素质量: 334.05581771
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1nc(sc1)CSC)c2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H14N4O2S2/c1-21-7-12-16-9(6-22-12)5-15-13(19)8-2-3-10-11(4-8)18-14(20)17-10/h2-4,6H,5,7H2,1H3,(H,15,19)(H2,17,18,20)
• InChIKey: KHIPSOISVWTECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.506487
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4210528
• LogD (pH = 7.4): 1.421099
• Log P: 1.4211029
• 摩尔折射率: 90.1896 cm^3
• 极化性: 32.622604 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 1.58
• LOG S: -2.99
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5