1-methyl-1-(oxan-2-ylmethyl)-3-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 390265
• 分子式: C15H19F3N2O2S
• 平均质量: 348.3837696
• 单一同位素质量: 348.11193352
• SMILES: C(=O)(N(CC1OCCCC1)C)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2S/c1-20(10-12-6-2-3-8-22-12)14(21)19-11-5-4-7-13(9-11)23-15(16,17)18/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21)
• InChIKey: IJMSATNDXZDUMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.127882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1566467
• LogD (pH = 7.4): 4.156646
• Log P: 4.1566467
• 摩尔折射率: 85.2323 cm^3
• 极化性: 31.575773 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: 2.93
• LOG S: -4.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5