4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine

• ChemBase编号: 827540
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)(C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-16(10-21-7-8-23-18(2,3)11-21)20-17(24-12)14-6-5-13(22-4)9-15(14)19/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: JROFIGMIIRFTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine
• IUPAC传统名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine
• 别名: 4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7390538
• LogD (pH = 7.4): 2.5907373
• Log P: 2.6260192
• 摩尔折射率: 99.8503 cm^3
• 极化性: 34.920025 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4