2,3,6-trimethyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 644681
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2c(C)c(C)nc3c2cc(C)cc3)c2c(N1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-12-8-9-18-16(10-12)21(13(2)14(3)23-18)22(27)25-19-11-20(26)24-17-7-5-4-6-15(17)19/h4-10,19H,11H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: UBUGIPKKHTVCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.585494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3108964
• LogD (pH = 7.4): 3.3235579
• Log P: 3.3237221
• 摩尔折射率: 105.9144 cm^3
• 极化性: 40.661064 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: 3.04
• LOG S: -4.42
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2