ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 540640
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(C(=O)NCCSCc2ccccc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C16H19N3O3S/c1-2-22-16(21)14-13(18-11-19-14)15(20)17-8-9-23-10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: BAAPBEWMWQURGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[2-(benzylsulfanyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[2-(benzylthio)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.432158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7648236
• LogD (pH = 7.4): 1.0851151
• Log P: 1.8082929
• 摩尔折射率: 91.055 cm^3
• 极化性: 34.46182 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: 2.26
• LOG S: -3.56
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 9