6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 504589
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(c2c(onc2C)C)CCC1)C(=O)N
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)N)C
• InChI: InChI=1S/C16H20N4O3/c1-9-14(10(2)23-19-9)13-4-3-7-20(13)8-11-5-6-12(15(17)21)16(22)18-11/h5-6,13H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: MAEFOTHPIXPNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.359209
• LogD (pH = 7.4): -0.7612487
• Log P: -0.4534138
• 摩尔折射率: 88.0384 cm^3
• 极化性: 32.14122 Å^3
• 极化表面积: 101.46 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: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.83
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 4