3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea

• ChemBase编号: 340055
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC(CCCC(O)(C)C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-12-8-9-14(22-5)11-15(12)19-16(20)18-13(2)7-6-10-17(3,4)21/h8-9,11,13,21H,6-7,10H2,1-5H3,(H2,18,19,20)
• InChIKey: FHVLPXSXAUGRFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267784
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9023526
• LogD (pH = 7.4): 2.902352
• Log P: 2.9023526
• 摩尔折射率: 89.8779 cm^3
• 极化性: 34.136013 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: 2.95
• LOG S: -3.97
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7