N-methyl-2-oxo-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 408354
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C(c1cncs1)C
• InChI: InChI=1S/C16H15N3O2S/c1-10(14-8-17-9-22-14)19(2)16(21)12-7-15(20)18-13-6-4-3-5-11(12)13/h3-10H,1-2H3,(H,18,20)
• InChIKey: FQJADGHBOPLZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6608527
• LogD (pH = 7.4): 1.6609181
• Log P: 1.6609194
• 摩尔折射率: 86.9179 cm^3
• 极化性: 32.108116 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.94
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3