3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 662048
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(Nc1ccc(c2ccc(cc2)OC)cc1)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)Nc1ccc(cc1)c1ccc(cc1)OC)(O)C
• InChI: InChI=1S/C20H26N2O4/c1-20(25,12-3-13-23)14-21-19(24)22-17-8-4-15(5-9-17)16-6-10-18(26-2)11-7-16/h4-11,23,25H,3,12-14H2,1-2H3,(H2,21,22,24)
• InChIKey: XXZXUDJDHAOJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(4-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(4-methoxyphenyl)phenyl]urea
• 别名: N-(2,5-dihydroxy-2-methylpentyl)-N'-(4'-methoxybiphenyl-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.517871
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.128103
• LogD (pH = 7.4): 2.1281025
• Log P: 2.128103
• 摩尔折射率: 102.4968 cm^3
• 极化性: 40.24578 Å^3
• 极化表面积: 90.82 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: 4
• Log P: 2.37
• LOG S: -3.84
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8