N,N-diethyl-1-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 313764
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C24H28N4O4/c1-3-27(4-2)23(29)18-8-6-12-28(15-18)24(30)22-14-20(32-26-22)16-31-19-9-10-21-17(13-19)7-5-11-25-21/h5,7,9-11,13-14,18H,3-4,6,8,12,15-16H2,1-2H3
• InChIKey: LXLSYBQANVZKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.83

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.196757
• LogD (pH = 7.4): 2.2484307
• Log P: 2.249135
• 摩尔折射率: 120.2151 cm^3
• 极化性: 46.773163 Å^3
• 极化表面积: 88.77 Å^2