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

• ChemBase编号: 617339
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1(C(=O)N(Cc2sc(nc2)c2ccccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O2S/c1-24(13-15-12-22-20(27-15)14-7-3-2-4-8-14)21(26)17-11-19(25)23-18-10-6-5-9-16(17)18/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: KBHSPKPZIOFZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2688873
• LogD (pH = 7.4): 3.2691114
• Log P: 3.2691147
• 摩尔折射率: 117.6007 cm^3
• 极化性: 40.519188 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4