N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 728700
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(no1)CNC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)C(=O)N
• Canonical SMILES: Cc1cc(C(=O)NCc2noc(n2)C(=O)N)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H17N5O3/c1-8-4-5-11-12(6-9(2)20-14(11)10(8)3)16(24)19-7-13-21-17(15(18)23)25-22-13/h4-6H,7H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: DLVMFNUZIXDRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5198661
• LogD (pH = 7.4): 1.5295615
• Log P: 1.5297382
• 摩尔折射率: 91.9233 cm^3
• 极化性: 34.492985 Å^3
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 4