2-oxo-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 561522
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H15N5O2S/c25-17-9-14(13-3-1-2-4-15(13)24-17)18(26)22-6-5-12-11-27-19(23-12)16-10-20-7-8-21-16/h1-4,7-11H,5-6H2,(H,22,26)(H,24,25)
• InChIKey: JOQXKJZAGBKTIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.355813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1819881
• LogD (pH = 7.4): 1.1819887
• Log P: 1.1819892
• 摩尔折射率: 112.4113 cm^3
• 极化性: 38.767895 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5