1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methylurea

• ChemBase编号: 710468
• 分子式: C17H23F3N2O4
• 平均质量: 376.3707296
• 单一同位素质量: 376.16099189
• SMILES: C(=O)(Nc1cc(C(F)(F)F)cc(c1)OC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: COc1cc(NC(=O)N(CC2(CO)CCOCC2)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O4/c1-22(10-16(11-23)3-5-26-6-4-16)15(24)21-13-7-12(17(18,19)20)8-14(9-13)25-2/h7-9,23H,3-6,10-11H2,1-2H3,(H,21,24)
• InChIKey: PTUBEJZOSPKPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methylurea
• IUPAC传统名: 1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-[3-methoxy-5-(trifluoromethyl)phenyl]-1-methylurea
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.816202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5639565
• LogD (pH = 7.4): 1.563955
• Log P: 1.5639565
• 摩尔折射率: 91.2943 cm^3
• 极化性: 33.577385 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.39
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6