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

• ChemBase编号: 695408
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(nc(c(o1)C)CN1CC(N2C(C)CCCC2)C1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C21H28FN3O2/c1-14-6-4-5-9-25(14)16-11-24(12-16)13-20-15(2)27-21(23-20)18-8-7-17(26-3)10-19(18)22/h7-8,10,14,16H,4-6,9,11-13H2,1-3H3
• InChIKey: YGSIUTSARSTCHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40719035
• LogD (pH = 7.4): 2.1496065
• Log P: 3.3211958
• 摩尔折射率: 113.9999 cm^3
• 极化性: 40.530712 Å^3
• 极化表面积: 41.74 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: 2.79
• LOG S: -3.3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5