3-(5-hydroxy-4,4-dimethylpentyl)-1-(2-methoxy-6-methylphenyl)urea

• ChemBase编号: 450998
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(NC(=O)NCCCC(CO)(C)C)c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)NCCCC(CO)(C)C)C
• InChI: InChI=1S/C16H26N2O3/c1-12-7-5-8-13(21-4)14(12)18-15(20)17-10-6-9-16(2,3)11-19/h5,7-8,19H,6,9-11H2,1-4H3,(H2,17,18,20)
• InChIKey: SJHRMZKKIJICIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-4,4-dimethylpentyl)-1-(2-methoxy-6-methylphenyl)urea
• IUPAC传统名: 3-(5-hydroxy-4,4-dimethylpentyl)-1-(2-methoxy-6-methylphenyl)urea
• 别名: N-(5-hydroxy-4,4-dimethylpentyl)-N'-(2-methoxy-6-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.104978
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5315995
• LogD (pH = 7.4): 2.5315914
• Log P: 2.5315995
• 摩尔折射率: 85.2718 cm^3
• 极化性: 32.298397 Å^3
• 极化表面积: 70.59 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: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7