1-(2-fluoro-5-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 502710
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(Nc1c(ccc(c1)C)F)N(CCCC1OCCC1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N(CCCC1CCCO1)C)F
• InChI: InChI=1S/C16H23FN2O2/c1-12-7-8-14(17)15(11-12)18-16(20)19(2)9-3-5-13-6-4-10-21-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)
• InChIKey: IIVXPPYSPYRAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-(2-fluoro-5-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.441515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.976797
• LogD (pH = 7.4): 2.9767601
• Log P: 2.9767976
• 摩尔折射率: 82.4134 cm^3
• 极化性: 30.64189 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5