1-(4-cyano-2-ethylphenyl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea

• ChemBase编号: 386186
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N(C(=O)Nc1ccc(cc1CC)C#N)C)C
• InChI: InChI=1S/C21H25N3O3/c1-6-16-11-15(13-22)7-10-19(16)23-21(25)24(3)14(2)18-9-8-17(26-4)12-20(18)27-5/h7-12,14H,6H2,1-5H3,(H,23,25)
• InChIKey: NBVOAWRRCAMINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9645545
• LogD (pH = 7.4): 3.964554
• Log P: 3.9645545
• 摩尔折射率: 106.7127 cm^3
• 极化性: 40.086987 Å^3
• 极化表面积: 74.59 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: 3.71
• LOG S: -5.31
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 6