4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 401419
• 分子式: C16H17F3N2OS
• 平均质量: 342.3791896
• 单一同位素质量: 342.10136883
• SMILES: C(c1cc(CC2OCCN(Cc3nccs3)C2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1OCCN(C1)Cc1nccs1)(F)F
• InChI: InChI=1S/C16H17F3N2OS/c17-16(18,19)13-3-1-2-12(8-13)9-14-10-21(5-6-22-14)11-15-20-4-7-23-15/h1-4,7-8,14H,5-6,9-11H2
• InChIKey: DPNZLUAKTUSGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(1,3-thiazol-2-ylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9708772
• LogD (pH = 7.4): 3.3704088
• Log P: 3.3788512
• 摩尔折射率: 83.2221 cm^3
• 极化性: 31.261759 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.2
• LOG S: -3.74
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4