N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 474100
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1cccs1
• InChI: InChI=1S/C18H18N2O3S/c1-23-9-8-20(12-13-5-4-10-24-13)18(22)16-11-17(21)14-6-2-3-7-15(14)19-16/h2-7,10-11H,8-9,12H2,1H3,(H,19,21)
• InChIKey: ZMDDFNZLYHPPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-2-carboxamide
• 别名: N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.264406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.807632
• LogD (pH = 7.4): 2.7556634
• Log P: 2.8083448
• 摩尔折射率: 96.4856 cm^3
• 极化性: 35.4409 Å^3
• 极化表面积: 58.64 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: 0.93
• LOG S: -2.49
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6