1-(4-cyano-2-ethylphenyl)-3-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]urea

• ChemBase编号: 478212
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(CNC(=O)Nc1ccc(cc1CC)C#N)O
• InChI: InChI=1S/C20H23N3O4/c1-4-14-7-13(11-21)5-6-18(14)23-20(25)22-12-19(24)15-8-16(26-2)10-17(9-15)27-3/h5-10,19,24H,4,12H2,1-3H3,(H2,22,23,25)
• InChIKey: QYOMFSAYFCKIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]urea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]urea
• 别名: N-(4-cyano-2-ethylphenyl)-N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]urea

理论计算性质

JChem

• Acid pKa: 13.276187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6939685
• LogD (pH = 7.4): 2.693968
• Log P: 2.6939685
• 摩尔折射率: 103.3597 cm^3
• 极化性: 38.87859 Å^3
• 极化表面积: 103.61 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: 5
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.81
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 7