3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 422956
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(n(c(cn1)CNC(=O)Nc1ccc(OCC2OCCC2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C18H24N4O3S/c1-22-14(11-20-18(22)26-2)10-19-17(23)21-13-5-7-15(8-6-13)25-12-16-4-3-9-24-16/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H2,19,21,23)
• InChIKey: KNKYTKXDFRUHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.156536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3294704
• LogD (pH = 7.4): 2.422792
• Log P: 2.424152
• 摩尔折射率: 103.7861 cm^3
• 极化性: 39.287636 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.99
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7