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

• ChemBase编号: 844887
• 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(OC)CCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(11-21-8-4-5-14(10-21)23-3)20-18(24-12)15-9-13(22-2)6-7-16(15)19/h6-7,9,14H,4-5,8,10-11H2,1-3H3
• InChIKey: WOQDVTAMDVHARU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5176826
• LogD (pH = 7.4): 2.1778297
• Log P: 2.565957
• 摩尔折射率: 99.9735 cm^3
• 极化性: 34.92319 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: 2.35
• LOG S: -2.64
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5