3-[4-chloro-2-(trifluoromethyl)phenyl]-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase编号: 475783
• 分子式: C16H20ClF3N2O3
• 平均质量: 380.7898096
• 单一同位素质量: 380.11145485
• SMILES: c1(C(F)(F)F)c(NC(=O)N(CC2(CO)CCOCC2)C)ccc(c1)Cl
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1C(F)(F)F)Cl)C
• InChI: InChI=1S/C16H20ClF3N2O3/c1-22(9-15(10-23)4-6-25-7-5-15)14(24)21-13-3-2-11(17)8-12(13)16(18,19)20/h2-3,8,23H,4-7,9-10H2,1H3,(H,21,24)
• InChIKey: GXCGGXQXSXVUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.155347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3256724
• LogD (pH = 7.4): 2.3256652
• Log P: 2.3256724
• 摩尔折射率: 89.6359 cm^3
• 极化性: 32.986248 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5