1-(5-acetyl-2-ethoxyphenyl)-3-methyl-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase编号: 359766
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(Cc1oc(cc1)C)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(Cc1ccc(o1)C)C)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-5-23-17-9-7-14(13(3)21)10-16(17)19-18(22)20(4)11-15-8-6-12(2)24-15/h6-10H,5,11H2,1-4H3,(H,19,22)
• InChIKey: PDAWSIXFYSEMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0658278
• LogD (pH = 7.4): 2.0658078
• Log P: 2.065828
• 摩尔折射率: 93.1589 cm^3
• 极化性: 34.521942 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6