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

• ChemBase编号: 817553
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1c(oc(c1CN1CC(COc2c(C)cccc2)CCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C23H28N2O3/c1-16-7-4-5-9-21(16)26-15-19-8-6-12-25(13-19)14-20-18(3)28-23(24-20)22-11-10-17(2)27-22/h4-5,7,9-11,19H,6,8,12-15H2,1-3H3
• InChIKey: JVCWWAMDDGVJOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9247754
• LogD (pH = 7.4): 3.6252227
• Log P: 4.0899353
• 摩尔折射率: 120.3244 cm^3
• 极化性: 42.716473 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: 4.91
• LOG S: -5.26
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6