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

• ChemBase编号: 423298
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-15-18(22-21(26-15)20-10-6-12-25-20)14-23-11-4-3-9-19(23)16-7-5-8-17(13-16)24-2/h5-8,10,12-13,19H,3-4,9,11,14H2,1-2H3
• InChIKey: NDEOYLKSHBWODU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7105172
• LogD (pH = 7.4): 3.346857
• Log P: 3.6995192
• 摩尔折射率: 110.3181 cm^3
• 极化性: 39.181446 Å^3
• 极化表面积: 51.64 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: 4.23
• LOG S: -3.04
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4