4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[(4-fluorophenyl)methyl]morpholine

• ChemBase编号: 626905
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOC(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN2O3/c1-3-16-20-12(2)17(24-16)18(22)21-8-9-23-15(11-21)10-13-4-6-14(19)7-5-13/h4-7,15H,3,8-11H2,1-2H3
• InChIKey: XRAZEIJDPKQODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[(4-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[(4-fluorophenyl)methyl]morpholine
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-(4-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0852036
• LogD (pH = 7.4): 2.0852044
• Log P: 2.0852044
• 摩尔折射率: 87.5045 cm^3
• 极化性: 33.012856 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: 2.14
• LOG S: -4.26
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3