3-(5-acetyl-2-ethoxyphenyl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea

• ChemBase编号: 678204
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(CCC(c1ccccc1)O)C)C(=O)C
• InChI: InChI=1S/C21H26N2O4/c1-4-27-20-11-10-17(15(2)24)14-18(20)22-21(26)23(3)13-12-19(25)16-8-6-5-7-9-16/h5-11,14,19,25H,4,12-13H2,1-3H3,(H,22,26)
• InChIKey: ILFXQZBLPGFNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-acetyl-2-ethoxyphenyl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• IUPAC传统名: 3-(5-acetyl-2-ethoxyphenyl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• 别名: N'-(5-acetyl-2-ethoxyphenyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.738544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2356446
• LogD (pH = 7.4): 2.235626
• Log P: 2.2356448
• 摩尔折射率: 106.4462 cm^3
• 极化性: 40.17292 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8