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

• ChemBase编号: 568017
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: C(=O)(Nc1cc(c(cc1)F)C)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)Nc1ccc(c(c1)C)F)CC
• InChI: InChI=1S/C14H21FN2O2/c1-3-17(8-4-5-9-18)14(19)16-12-6-7-13(15)11(2)10-12/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,16,19)
• InChIKey: GQGKNFRWJRESBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730184
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2249146
• LogD (pH = 7.4): 2.2249143
• Log P: 2.2249146
• 摩尔折射率: 75.1996 cm^3
• 极化性: 27.62291 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6