N-butyl-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 619778
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccco1
• InChI: InChI=1S/C19H20N2O3/c1-2-3-10-21(13-14-7-6-11-24-14)19(23)17-12-18(22)15-8-4-5-9-16(15)20-17/h4-9,11-12H,2-3,10,13H2,1H3,(H,20,22)
• InChIKey: LOOBEXRYOUXHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.26793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.325876
• LogD (pH = 7.4): 3.2743
• Log P: 3.3265848
• 摩尔折射率: 94.8167 cm^3
• 极化性: 34.785454 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.18
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 6