3-ethyl-3-(4-hydroxybutyl)-1-(3-methoxy-4-methylphenyl)urea

• ChemBase编号: 832263
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(Nc1cc(c(cc1)C)OC)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)Nc1ccc(c(c1)OC)C)CC
• InChI: InChI=1S/C15H24N2O3/c1-4-17(9-5-6-10-18)15(19)16-13-8-7-12(2)14(11-13)20-3/h7-8,11,18H,4-6,9-10H2,1-3H3,(H,16,19)
• InChIKey: DVWIIPGOFIMJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-(4-hydroxybutyl)-1-(3-methoxy-4-methylphenyl)urea
• IUPAC传统名: 3-ethyl-3-(4-hydroxybutyl)-1-(3-methoxy-4-methylphenyl)urea
• 别名: N-ethyl-N-(4-hydroxybutyl)-N'-(3-methoxy-4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.394689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9245412
• LogD (pH = 7.4): 1.9245409
• Log P: 1.9245412
• 摩尔折射率: 81.4464 cm^3
• 极化性: 30.458014 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.28
• LOG S: -3.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7