N-ethyl-2,8-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 508891
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cc(C)nc2c1cccc2C)CC
• InChI: InChI=1S/C20H24N4O2/c1-5-8-18-22-17(23-26-18)12-24(6-2)20(25)16-11-14(4)21-19-13(3)9-7-10-15(16)19/h7,9-11H,5-6,8,12H2,1-4H3
• InChIKey: MCMWYWPDGQOFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,8-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2,8-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: N-ethyl-2,8-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7167027
• LogD (pH = 7.4): 3.720406
• Log P: 3.7204535
• 摩尔折射率: 101.6404 cm^3
• 极化性: 38.97474 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6