3-(3-fluoro-5-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 553977
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)N(CC1OCCCC1)C
• Canonical SMILES: Cc1cc(cc(c1)F)NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H21FN2O2/c1-11-7-12(16)9-13(8-11)17-15(19)18(2)10-14-5-3-4-6-20-14/h7-9,14H,3-6,10H2,1-2H3,(H,17,19)
• InChIKey: HEWFWVRURAWKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-5-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-(3-fluoro-5-methylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• 别名: N'-(3-fluoro-5-methylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.896229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8440437
• LogD (pH = 7.4): 2.8440425
• Log P: 2.8440437
• 摩尔折射率: 77.5044 cm^3
• 极化性: 28.808136 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3