ethyl 5-{[3-(cyclohexylsulfanyl)propyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 632042
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(c(C(=O)NCCCSC2CCCCC2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C16H25N3O3S/c1-2-22-16(21)14-13(18-11-19-14)15(20)17-9-6-10-23-12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: FLQXNRZSWFQTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[3-(cyclohexylsulfanyl)propyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[3-(cyclohexylsulfanyl)propyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[3-(cyclohexylthio)propyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.433263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.951812
• LogD (pH = 7.4): 1.2724624
• Log P: 1.9951794
• 摩尔折射率: 92.2172 cm^3
• 极化性: 35.203243 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 9