N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 329417
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H30N2O4/c1-19-7-14-8-20(2,11-19)13-21(9-14,12-19)27-5-4-22-18(25)15-6-16(24)17(26-3)10-23-15/h6,10,14H,4-5,7-9,11-13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: ADYNFTWJSFJZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.28748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.828572
• LogD (pH = 7.4): 1.8233168
• Log P: 1.8286397
• 摩尔折射率: 103.9697 cm^3
• 极化性: 39.83213 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6