1-(3-fluoro-5-methylphenyl)-3-(5-hydroxypentyl)urea

• ChemBase编号: 598214
• 分子式: C13H19FN2O2
• 平均质量: 254.3005632
• 单一同位素质量: 254.14305608
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)Nc1cc(C)cc(c1)F
• InChI: InChI=1S/C13H19FN2O2/c1-10-7-11(14)9-12(8-10)16-13(18)15-5-3-2-4-6-17/h7-9,17H,2-6H2,1H3,(H2,15,16,18)
• InChIKey: MFAZGKVIJNFROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-(5-hydroxypentyl)urea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-(5-hydroxypentyl)urea
• 别名: N-(3-fluoro-5-methylphenyl)-N'-(5-hydroxypentyl)urea

理论计算性质

JChem

• Acid pKa: 13.039946
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.088999
• LogD (pH = 7.4): 2.088998
• Log P: 2.088999
• 摩尔折射率: 70.1553 cm^3
• 极化性: 25.790327 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 2.18
• LOG S: -2.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6