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

• ChemBase编号: 507207
• 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)CN1CCC(CC1)OC)c1c(cc(cc1)OC)F
• Canonical SMILES: COC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H23FN2O3/c1-12-17(11-21-8-6-13(22-2)7-9-21)20-18(24-12)15-5-4-14(23-3)10-16(15)19/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: WZCKJQZJFJLJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08962936
• LogD (pH = 7.4): 1.6206107
• Log P: 2.1085541
• 摩尔折射率: 100.1943 cm^3
• 极化性: 34.920025 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: 2.39
• LOG S: -2.67
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5