1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine

• ChemBase编号: 832586
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: C1(C(=O)N2CC(OCc3ccccc3)CCC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O5/c27-24(26-10-4-7-20(14-26)28-15-17-5-2-1-3-6-17)23-13-19(25-31-23)11-18-8-9-21-22(12-18)30-16-29-21/h1-3,5-6,8-9,12,20,23H,4,7,10-11,13-16H2
• InChIKey: ATAJWOAMHOISIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3-(benzyloxy)piperidine
• 别名: 1-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-(benzyloxy)piperidine

理论计算性质

JChem

• Acid pKa: 15.359465
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3605342
• LogD (pH = 7.4): 3.363015
• Log P: 3.3630466
• 摩尔折射率: 113.4407 cm^3
• 极化性: 44.51603 Å^3
• 极化表面积: 69.59 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: 4.7
• LOG S: -3.04
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6