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

• ChemBase编号: 761810
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(C1COCC1)C)F
• InChI: InChI=1S/C17H21FN2O3/c1-11-16(9-20(2)12-6-7-22-10-12)19-17(23-11)14-8-13(21-3)4-5-15(14)18/h4-5,8,12H,6-7,9-10H2,1-3H3
• InChIKey: FHPOSHGNKVAPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34760058
• LogD (pH = 7.4): 1.8365501
• Log P: 2.0485945
• 摩尔折射率: 95.3289 cm^3
• 极化性: 33.087967 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.42
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4