N,N-bis(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 373828
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c12c(C(=O)N(CCO)CCO)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OCCN(C(=O)c1cccc2c1[nH]c(C)cc2=O)CCO
• InChI: InChI=1S/C15H18N2O4/c1-10-9-13(20)11-3-2-4-12(14(11)16-10)15(21)17(5-7-18)6-8-19/h2-4,9,18-19H,5-8H2,1H3,(H,16,20)
• InChIKey: PCIVUYFWZGSZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-methyl-4-oxo-1H-quinoline-8-carboxamide
• 别名: N,N-bis(2-hydroxyethyl)-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.709212
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06978842
• LogD (pH = 7.4): 0.06958865
• Log P: 0.06979106
• 摩尔折射率: 82.2942 cm^3
• 极化性: 29.395102 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.55
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5