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

• ChemBase编号: 663739
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc2cc(C)ccc2nc1C)CC
• InChI: InChI=1S/C19H22N4O3/c1-5-23(10-18-21-17(11-25-4)22-26-18)19(24)15-9-14-8-12(2)6-7-16(14)20-13(15)3/h6-9H,5,10-11H2,1-4H3
• InChIKey: PYUVZZOSEVQCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.406372
• LogD (pH = 7.4): 2.4214783
• Log P: 2.4216745
• 摩尔折射率: 98.8659 cm^3
• 极化性: 37.90434 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6