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

• ChemBase编号: 723297
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C19H22N4O3/c1-4-13-5-6-16-14(10-13)15(9-12(2)21-16)19(24)20-8-7-18-22-17(11-25-3)23-26-18/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,20,24)
• InChIKey: NYWVAJQOUDJDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4418206
• LogD (pH = 7.4): 2.4472535
• Log P: 2.447323
• 摩尔折射率: 98.521 cm^3
• 极化性: 37.906284 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7