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

• ChemBase编号: 368695
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C28H30N2O3/c1-20-26(18-30-16-14-22(15-17-30)32-19-21-8-4-3-5-9-21)29-28(33-20)25-12-13-27(31-2)24-11-7-6-10-23(24)25/h3-13,22H,14-19H2,1-2H3
• InChIKey: JSQZOOZCDARRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3173754
• LogD (pH = 7.4): 4.0659947
• Log P: 4.679802
• 摩尔折射率: 141.0407 cm^3
• 极化性: 52.405087 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.28
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6