3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[2-(ethylsulfanyl)phenyl]-3-methylurea

• ChemBase编号: 829902
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N(C(c1ccc(cc1OC)OC)C)C
• InChI: InChI=1S/C20H26N2O3S/c1-6-26-19-10-8-7-9-17(19)21-20(23)22(3)14(2)16-12-11-15(24-4)13-18(16)25-5/h7-14H,6H2,1-5H3,(H,21,23)
• InChIKey: BNGHJTXJKZAIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[2-(ethylsulfanyl)phenyl]-3-methylurea
• IUPAC传统名: 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[2-(ethylsulfanyl)phenyl]-3-methylurea
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N'-[2-(ethylthio)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.426647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0317154
• LogD (pH = 7.4): 4.0317116
• Log P: 4.0317154
• 摩尔折射率: 108.9056 cm^3
• 极化性: 41.380375 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7