N-methyl-2-oxo-6-phenyl-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 663492
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C23H19N3O2/c1-26(15-17-9-5-11-21-18(17)10-6-14-24-21)23(28)19-12-13-20(25-22(19)27)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,25,27)
• InChIKey: MKAIGMCSJYVQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-6-phenyl-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-6-phenyl-N-(quinolin-5-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-6-phenyl-N-(5-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4064536
• LogD (pH = 7.4): 2.423563
• Log P: 2.4245467
• 摩尔折射率: 109.9522 cm^3
• 极化性: 42.574852 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: 2.17
• LOG S: -3.75
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4