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

• ChemBase编号: 677271
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11(2)17-19-12(10-24-17)9-21(3)18(23)15-8-16(22)13-6-4-5-7-14(13)20-15/h4-8,10-11H,9H2,1-3H3,(H,20,22)
• InChIKey: PZQKMOPHHHVCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.280895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0480103
• LogD (pH = 7.4): 2.998442
• Log P: 3.0492907
• 摩尔折射率: 96.8805 cm^3
• 极化性: 35.626427 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: 3.0
• LOG S: -4.25
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4