6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 540011
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-19-14-18(15-21(26)24-19)22(27)25(16-20-10-6-7-12-23-20)13-11-17-8-4-3-5-9-17/h3-10,12,14-15H,2,11,13,16H2,1H3,(H,24,26)
• InChIKey: KJXLUKKQGFSDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.4179885
• Log P: 2.4183273
• 摩尔折射率: 107.3043 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: 7
• 里宾斯基五规则: true
• Acid pKa: 10.937911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4006515

Provided by Chembridge

• Log P: 1.97
• LOG S: -2.22
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1