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

• ChemBase编号: 443276
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-13-15(2)22-20(25)18(14)19(24)21-10-6-12-23-11-5-8-16-7-3-4-9-17(16)23/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NLOVUOVYIHXOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6291511
• LogD (pH = 7.4): 1.9151669
• Log P: 1.920454
• 摩尔折射率: 102.2332 cm^3
• 极化性: 37.648262 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.58
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5