N-methyl-2-oxo-N-[3-(oxolan-2-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 646899
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N(CCCC2OCCC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)CCCC1CCCO1
• InChI: InChI=1S/C18H22N2O3/c1-20(10-4-6-13-7-5-11-23-13)18(22)15-12-17(21)19-16-9-3-2-8-14(15)16/h2-3,8-9,12-13H,4-7,10-11H2,1H3,(H,19,21)
• InChIKey: SMDBKDDAKXLJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[3-(oxolan-2-yl)propyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[3-(oxolan-2-yl)propyl]-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[3-(tetrahydro-2-furanyl)propyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.377002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.72455
• LogD (pH = 7.4): 1.72455
• Log P: 1.7245505
• 摩尔折射率: 90.6587 cm^3
• 极化性: 33.89349 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5