2-(4-chlorophenyl)-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]morpholine

• ChemBase编号: 344654
• 分子式: C18H19ClF3N3O
• 平均质量: 385.8111696
• 单一同位素质量: 385.11687458
• SMILES: n1c(nc(cc1N1CC(c2ccc(cc2)Cl)OCC1)C(C)C)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H19ClF3N3O/c1-11(2)14-9-16(24-17(23-14)18(20,21)22)25-7-8-26-15(10-25)12-3-5-13(19)6-4-12/h3-6,9,11,15H,7-8,10H2,1-2H3
• InChIKey: HJRFWSKUDREGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8926272
• LogD (pH = 7.4): 5.8927174
• Log P: 5.8927183
• 摩尔折射率: 95.054 cm^3
• 极化性: 35.047966 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.23
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4