N-ethyl-2,6-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 772991
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1CN(C(=O)c1c2c(nc(c1)C)ccc(c2)C)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cc(C)cc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-6-24(11-18-22-19(12(2)3)23-26-18)20(25)16-10-14(5)21-17-8-7-13(4)9-15(16)17/h7-10,12H,6,11H2,1-5H3
• InChIKey: SZQZQQRWFGXIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8319101
• LogD (pH = 7.4): 3.836813
• Log P: 3.8368757
• 摩尔折射率: 101.6139 cm^3
• 极化性: 38.972683 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: 3.15
• LOG S: -4.33
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3