N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 602581
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1c(sc(c1C)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N3O3S/c1-9-10(2)24-16(19-9)8-18-17(22)13-7-15(21)20-14-5-4-11(23-3)6-12(13)14/h4-6,13H,7-8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: RZZJEGHHUZGYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.025595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2314881
• LogD (pH = 7.4): 1.2320803
• Log P: 1.2320889
• 摩尔折射率: 92.4037 cm^3
• 极化性: 34.669785 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.77
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 3