3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 367550
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(Nc1c(OCCOC)cccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C19H24N2O3S/c1-21(14-15-7-6-8-16(13-15)25-3)19(22)20-17-9-4-5-10-18(17)24-12-11-23-2/h4-10,13H,11-12,14H2,1-3H3,(H,20,22)
• InChIKey: WGNVCHBILXALPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}urea
• 别名: N'-[2-(2-methoxyethoxy)phenyl]-N-methyl-N-[3-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.868949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.472806
• LogD (pH = 7.4): 3.4727921
• Log P: 3.4728062
• 摩尔折射率: 104.2693 cm^3
• 极化性: 39.55229 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8