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

• ChemBase编号: 636534
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(oc(c1CN1CCC(CC1)(OC)CC=C)C)c1occc1
• Canonical SMILES: C=CCC1(OC)CCN(CC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C18H24N2O3/c1-4-7-18(21-3)8-10-20(11-9-18)13-15-14(2)23-17(19-15)16-6-5-12-22-16/h4-6,12H,1,7-11,13H2,2-3H3
• InChIKey: XQSXNRWIIFZIMG-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}-4-methoxy-4-(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxy-4-(prop-2-en-1-yl)piperidine
• 别名: 4-allyl-1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20727992
• LogD (pH = 7.4): 1.5360672
• Log P: 2.12745
• 摩尔折射率: 99.7129 cm^3
• 极化性: 34.8898 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.74
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6