3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 784136
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: C(=O)(Nc1c(SCCC)cccc1)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccccc1SCCC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2O2S2/c1-3-12-23-17-7-5-4-6-16(17)19-18(22)20(10-11-21)13-15-9-8-14(2)24-15/h4-9,21H,3,10-13H2,1-2H3,(H,19,22)
• InChIKey: PFLLLISFCOVCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-N'-[2-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.409824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3216457
• LogD (pH = 7.4): 4.3216414
• Log P: 4.3216457
• 摩尔折射率: 104.3229 cm^3
• 极化性: 39.224514 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8