ethyl 1-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine-2-carboxylate

• ChemBase编号: 744388
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O4/c1-2-29-22(28)18-9-5-6-12-26(18)21(27)11-10-19-24-25-20(30-19)13-15-14-23-17-8-4-3-7-16(15)17/h3-4,7-8,14,18,23H,2,5-6,9-13H2,1H3
• InChIKey: GJLNIVXIYUZFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine-2-carboxylate
• 别名: ethyl 1-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6421968
• LogD (pH = 7.4): 1.6421968
• Log P: 1.6421968
• 摩尔折射率: 111.6719 cm^3
• 极化性: 43.503574 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.98
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6