ethyl 5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 578886
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c([nH]c(=O)[nH]1)CN(C1CC1)Cc1ccc(SC)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H23N3O3S/c1-3-24-17(22)16-15(19-18(23)20-16)11-21(13-6-7-13)10-12-4-8-14(25-2)9-5-12/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H2,19,20,23)
• InChIKey: HHSGJECBYRVULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-({cyclopropyl[4-(methylthio)benzyl]amino}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.852574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3296162
• LogD (pH = 7.4): 2.5592227
• Log P: 2.6779506
• 摩尔折射率: 100.8399 cm^3
• 极化性: 38.41237 Å^3
• 极化表面积: 70.67 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: 3.39
• LOG S: -4.73
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 9