4-(4-methyl-1,3-oxazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 475008
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-11-15(25-10-21-11)16(23)22-5-6-24-14(9-22)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,10,14H,5-6,8-9H2,1H3
• InChIKey: ZUAZYBPQUZVRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(4-methyl-1,3-oxazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 1.9967502
• LogD (pH = 7.4): 1.9967504
• Log P: 1.9967504
• 摩尔折射率: 84.1942 cm^3
• 极化性: 30.924402 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3