2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 777050
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)N(C(C)C)CCSc2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: CC(N(C(=O)c1c[nH]c(=O)[nH]1)CCSc1ccccc1)C
• InChI: InChI=1S/C15H19N3O2S/c1-11(2)18(14(19)13-10-16-15(20)17-13)8-9-21-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,20)
• InChIKey: XCIQAULXSLTNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-isopropyl-2-oxo-N-[2-(phenylsulfanyl)ethyl]-1,3-dihydroimidazole-4-carboxamide
• 别名: N-isopropyl-2-oxo-N-[2-(phenylthio)ethyl]-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.12265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8437002
• LogD (pH = 7.4): 1.836266
• Log P: 1.8437964
• 摩尔折射率: 85.484 cm^3
• 极化性: 32.53459 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.49
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6