N,2,8-trimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 319361
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(onc1CCN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C)C(C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2noc(n2)C(C)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O2/c1-12(2)19-22-17(23-26-19)9-10-24(5)20(25)16-11-14(4)21-18-13(3)7-6-8-15(16)18/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: LNUPUEQWBBDSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6739376
• LogD (pH = 7.4): 3.6778224
• Log P: 3.677872
• 摩尔折射率: 101.5647 cm^3
• 极化性: 38.97546 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5