1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

• ChemBase编号: 489738
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O5/c1-13-16(10-22-7-5-4-6-15(22)11-23-2)21-20(27-13)14-8-17(24-3)19-18(9-14)25-12-26-19/h8-9,15H,4-7,10-12H2,1-3H3
• InChIKey: XBSNQBLPXIYWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13326465
• LogD (pH = 7.4): 1.8810356
• Log P: 2.4910574
• 摩尔折射率: 110.125 cm^3
• 极化性: 39.5686 Å^3
• 极化表面积: 66.19 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.79
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 4