5,6-dimethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 589414
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-14-20(21(26)24-17(16)2)22(27)25(15-19-10-6-7-12-23-19)13-11-18-8-4-3-5-9-18/h3-10,12,14H,11,13,15H2,1-2H3,(H,24,26)
• InChIKey: BUCQOEVONOQRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(2-phenylethyl)-N-(2-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2736802
• LogD (pH = 7.4): 2.2910318
• Log P: 2.2913554
• 摩尔折射率: 107.1374 cm^3
• 极化性: 40.486492 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.25
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6