1-ethyl-N,4,6-trimethyl-2-oxo-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 453519
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C21H23N3O2/c1-5-24-15(3)12-14(2)19(21(24)26)20(25)23(4)13-16-8-6-10-18-17(16)9-7-11-22-18/h6-12H,5,13H2,1-4H3
• InChIKey: NEKDTEKGOWBLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-(quinolin-5-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• 别名: 1-ethyl-N,4,6-trimethyl-2-oxo-N-(5-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1344764
• LogD (pH = 7.4): 2.1523273
• Log P: 2.1525602
• 摩尔折射率: 104.0155 cm^3
• 极化性: 40.261024 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4