N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 653106
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H30N2O3/c1-19-8-15-9-20(2,12-19)14-21(10-15,13-19)26-7-6-22-18(25)16-4-5-17(24)23(3)11-16/h4-5,11,15H,6-10,12-14H2,1-3H3,(H,22,25)
• InChIKey: RJQGJCPJLHINSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.604833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7368499
• LogD (pH = 7.4): 1.7368504
• Log P: 1.7368504
• 摩尔折射率: 101.2706 cm^3
• 极化性: 39.123165 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5