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

• ChemBase编号: 574000
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(=O)(N(CC1CCOCC1)CC)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C(F)(F)F)CC1CCOCC1
• InChI: InChI=1S/C16H21F3N2O2/c1-2-21(11-12-7-9-23-10-8-12)15(22)20-14-5-3-13(4-6-14)16(17,18)19/h3-6,12H,2,7-11H2,1H3,(H,20,22)
• InChIKey: XIWKYRWLBCXCFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.981206
• LogD (pH = 7.4): 2.9812057
• Log P: 2.9812062
• 摩尔折射率: 83.4069 cm^3
• 极化性: 30.317791 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: 2.96
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5