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

• ChemBase编号: 588963
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: c1(nc(c(o1)C)CN1CC(OCCC)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CCCOC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-3-9-24-15-5-4-8-23(11-15)12-18-13(2)25-19(22-18)16-7-6-14(20)10-17(16)21/h6-7,10,15H,3-5,8-9,11-12H2,1-2H3
• InChIKey: LTYMRURNGWRPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7228091
• LogD (pH = 7.4): 3.3730228
• Log P: 3.7456608
• 摩尔折射率: 102.9993 cm^3
• 极化性: 35.759968 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.15
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4