1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 818859
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c21-19(25)14-6-3-9-24(10-14)20(26)15-11-28-17(23-15)12-27-16-7-1-4-13-5-2-8-22-18(13)16/h1-2,4-5,7-8,11,14H,3,6,9-10,12H2,(H2,21,25)
• InChIKey: IKULDIQUVYHSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide
• 别名: 1-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.089652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81775373
• LogD (pH = 7.4): 0.81866676
• Log P: 0.8186784
• 摩尔折射率: 99.6414 cm^3
• 极化性: 39.423866 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.94
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5