4,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 790272
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H25N3O4/c1-12-10-13(2)21-19(24)17(12)18(23)20-11-15(16-5-4-14(3)26-16)22-6-8-25-9-7-22/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: UGMBIUZJZDLXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15978663
• LogD (pH = 7.4): 0.2998209
• Log P: 0.31046465
• 摩尔折射率: 99.8566 cm^3
• 极化性: 37.462986 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 5