3-(3-cyano-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea

• ChemBase编号: 429502
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CCCOC)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: COCCCN(C(=O)Nc1ccc(c(c1)C#N)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-16-5-8-19(13-18(16)14-22)23-21(25)24(11-4-12-26-2)15-17-6-9-20(27-3)10-7-17/h5-10,13H,4,11-12,15H2,1-3H3,(H,23,25)
• InChIKey: WHSONXRLFJSSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• IUPAC传统名: 3-(3-cyano-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
• 别名: N'-(3-cyano-4-methylphenyl)-N-(4-methoxybenzyl)-N-(3-methoxypropyl)urea

理论计算性质

JChem

• Acid pKa: 13.414875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2740664
• LogD (pH = 7.4): 3.274066
• Log P: 3.2740664
• 摩尔折射率: 107.1386 cm^3
• 极化性: 40.104702 Å^3
• 极化表面积: 74.59 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: 1
• Log P: 3.44
• LOG S: -5.08
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 8