1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 683161
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(n(c(cn1)CNC(=O)Nc1cc2c(OCCO2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18N4O3S/c1-19-11(9-17-15(19)23-2)8-16-14(20)18-10-3-4-12-13(7-10)22-6-5-21-12/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,18,20)
• InChIKey: DAXBDOMHWOMOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.688508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5816852
• LogD (pH = 7.4): 1.6750065
• Log P: 1.6763667
• 摩尔折射率: 90.0256 cm^3
• 极化性: 33.77005 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.86
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4