3-(benzyloxy)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 693146
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-16-21(26-24(31-16)19-10-22-23(11-20(19)25)30-15-29-22)13-27-9-5-8-18(12-27)28-14-17-6-3-2-4-7-17/h2-4,6-7,10-11,18H,5,8-9,12-15H2,1H3
• InChIKey: MDFYCPBLXWPZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.496184
• LogD (pH = 7.4): 4.15178
• Log P: 4.5326777
• 摩尔折射率: 128.4782 cm^3
• 极化性: 46.66897 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.25
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6