N-cyclohexyl-2-[(2,4-dioxopentan-3-yl)sulfanyl]-1H-1,3-benzodiazole-1-carboxamide

• ChemBase编号: 798417
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12n(c(nc1cccc2)SC(C(=O)C)C(=O)C)C(=O)NC1CCCCC1
• Canonical SMILES: CC(=O)C(C(=O)C)Sc1nc2c(n1C(=O)NC1CCCCC1)cccc2
• InChI: InChI=1S/C19H23N3O3S/c1-12(23)17(13(2)24)26-19-21-15-10-6-7-11-16(15)22(19)18(25)20-14-8-4-3-5-9-14/h6-7,10-11,14,17H,3-5,8-9H2,1-2H3,(H,20,25)
• InChIKey: PYNJDHQMZUHVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(2,4-dioxopentan-3-yl)sulfanyl]-1H-1,3-benzodiazole-1-carboxamide
• IUPAC传统名: N-cyclohexyl-2-[(2,4-dioxopentan-3-yl)sulfanyl]-1,3-benzodiazole-1-carboxamide
• 别名: 2-((1-acetyl-2-oxopropyl)thio)-n-cyclohexyl-1h-benzimidazole-1-carboxamide

登记号

• CAS号: 98183-15-4

理论计算性质

• Acid pKa: 6.820961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.381154
• LogD (pH = 7.4): 2.7219417
• Log P: 3.4013999
• 摩尔折射率: 100.3731 cm^3
• 极化性: 40.429398 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%