ethyl 1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 353090
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)CC2)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N2O4/c1-2-28-23(27)17-10-12-25(13-11-17)22(26)21-15-19(24-29-21)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-9,17,21H,2,10-15H2,1H3
• InChIKey: XFCACKBGEXAHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.380552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.155317
• LogD (pH = 7.4): 3.161955
• Log P: 3.1620405
• 摩尔折射率: 109.1563 cm^3
• 极化性: 43.700916 Å^3
• 极化表面积: 68.2 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: 3.97
• LOG S: -3.97
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4