1-(5-acetyl-2-ethoxyphenyl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea

• ChemBase编号: 860167
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)NCCc1sc(cc1)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1ccc(s1)C)C(=O)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-23-17-8-6-14(13(3)21)11-16(17)20-18(22)19-10-9-15-7-5-12(2)24-15/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,22)
• InChIKey: DPJZSMITWZMVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-ethoxyphenyl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-(5-acetyl-2-ethoxyphenyl)-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• 别名: N-(5-acetyl-2-ethoxyphenyl)-N'-[2-(5-methyl-2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.83735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4297473
• LogD (pH = 7.4): 3.4297323
• Log P: 3.4297473
• 摩尔折射率: 97.5332 cm^3
• 极化性: 36.301365 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 3.82
• LOG S: -4.99
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7