N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 739249
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c[nH]c(=O)[nH]1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H19N3O2S/c1-3-8-18(14(19)13-9-16-15(20)17-13)10-11-4-6-12(21-2)7-5-11/h4-7,9H,3,8,10H2,1-2H3,(H2,16,17,20)
• InChIKey: WLMWSYHWSGJKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[4-(methylthio)benzyl]-2-oxo-N-propyl-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.122472
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1320853
• LogD (pH = 7.4): 2.124648
• Log P: 2.1321814
• 摩尔折射率: 85.9096 cm^3
• 极化性: 32.52907 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: 2.65
• LOG S: -3.69
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6