1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 643494
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)(F)F)OC
• InChI: InChI=1S/C18H22F2N2O3/c1-12-15(11-22-8-6-18(19,20)7-9-22)21-17(25-12)14-10-13(23-2)4-5-16(14)24-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: GKGYBHSNNPWYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.691204 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4390174
• LogD (pH = 7.4): 2.780338
• Log P: 2.916719
• 摩尔折射率: 99.5682 cm^3

Provided by Chembridge

• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.57