N-[2-(2-oxopiperidin-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 770525
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H22N4O4/c26-20-5-1-2-10-25(20)11-9-23-21(27)19-13-17(29-24-19)14-28-16-6-7-18-15(12-16)4-3-8-22-18/h3-4,6-8,12-13H,1-2,5,9-11,14H2,(H,23,27)
• InChIKey: UFYUJUSWTJBGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopiperidin-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-oxopiperidin-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-oxo-1-piperidinyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3071481
• LogD (pH = 7.4): 1.358815
• Log P: 1.359526
• 摩尔折射率: 105.7643 cm^3
• 极化性: 41.258636 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.03
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7