2,6-dimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]quinoline-4-carboxamide

• ChemBase编号: 519607
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1C(=O)Nc2c(C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H19N3O2/c1-12-7-8-18-15(9-12)16(10-13(2)22-18)20(25)24-19-11-14-5-3-4-6-17(14)23-21(19)26/h3-10,19H,11H2,1-2H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: DKCMJJDCLMFEDF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.029666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0087662
• LogD (pH = 7.4): 3.0140693
• Log P: 3.0141385
• 摩尔折射率: 101.0039 cm^3
• 极化性: 38.8981 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2