4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 322870
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: C(c1cc(CC2OCCN(Cc3cnc(nc3)SC)C2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3OS/c1-26-17-22-9-14(10-23-17)11-24-5-6-25-16(12-24)8-13-3-2-4-15(7-13)18(19,20)21/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
• InChIKey: CQKNTPVBYIOQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5182135
• LogD (pH = 7.4): 4.0182343
• Log P: 4.030385
• 摩尔折射率: 98.0559 cm^3
• 极化性: 36.537014 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 3.61
• LOG S: -4.54
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4