1-(3-fluoro-5-methylphenyl)-3-[4-(pyrrolidin-1-yl)butyl]urea

• ChemBase编号: 550091
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)NCCCCN1CCCC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)F)NCCCCN1CCCC1
• InChI: InChI=1S/C16H24FN3O/c1-13-10-14(17)12-15(11-13)19-16(21)18-6-2-3-7-20-8-4-5-9-20/h10-12H,2-9H2,1H3,(H2,18,19,21)
• InChIKey: DSKUOIDCWXZBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-5-methylphenyl)-3-[4-(pyrrolidin-1-yl)butyl]urea
• IUPAC传统名: 1-(3-fluoro-5-methylphenyl)-3-[4-(pyrrolidin-1-yl)butyl]urea
• 别名: N-(3-fluoro-5-methylphenyl)-N'-(4-pyrrolidin-1-ylbutyl)urea

理论计算性质

JChem

• Acid pKa: 13.040212
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6826759
• LogD (pH = 7.4): 0.3604165
• Log P: 2.7589746
• 摩尔折射率: 84.8221 cm^3
• 极化性: 31.455511 Å^3
• 极化表面积: 44.37 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: 3.43
• LOG S: -4.27
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6