2-{4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 631206
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(nc(N2CC(C(F)(F)F)OCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-10-8-14(22-6-7-24-13(9-22)16(17,18)19)21-15(20-10)11-4-2-3-5-12(11)23/h2-5,8,13,23H,6-7,9H2,1H3
• InChIKey: FALXYAUFJGPROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.343823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5760682
• LogD (pH = 7.4): 3.4992568
• Log P: 3.718013
• 摩尔折射率: 93.6427 cm^3
• 极化性: 30.779924 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.72
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3