N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 838790
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(c(C(=O)NCc3nc(no3)COC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C18H20N4O3/c1-10-5-6-13-14(7-11(2)20-17(13)12(10)3)18(23)19-8-16-21-15(9-24-4)22-25-16/h5-7H,8-9H2,1-4H3,(H,19,23)
• InChIKey: DEJLGOSRLMUAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.800715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3262594
• LogD (pH = 7.4): 2.335985
• Log P: 2.3361106
• 摩尔折射率: 94.2618 cm^3
• 极化性: 35.991196 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5