3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 343912
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(=O)(Nc1ccc(C(F)(F)F)cc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-21(10-2-4-14-5-3-11-23-14)15(22)20-13-8-6-12(7-9-13)16(17,18)19/h6-9,14H,2-5,10-11H2,1H3,(H,20,22)
• InChIKey: KXYBVDRKNAEUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.403439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1985228
• LogD (pH = 7.4): 3.1985223
• Log P: 3.1985228
• 摩尔折射率: 83.1295 cm^3
• 极化性: 30.317793 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.76
• LOG S: -3.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6