1-methyl-1-(oxan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 500808
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(=O)(N(CC1OCCCC1)C)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-20(10-13-4-2-3-9-22-13)14(21)19-12-7-5-11(6-8-12)15(16,17)18/h5-8,13H,2-4,9-10H2,1H3,(H,19,21)
• InChIKey: YTQOACOYHLFCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(oxan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 1-methyl-1-(oxan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
• 别名: N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.387693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.065769
• LogD (pH = 7.4): 3.0657685
• Log P: 3.065769
• 摩尔折射率: 78.2205 cm^3
• 极化性: 28.504116 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4