2,6-dimethoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 783874
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(C(=O)NC2C(=O)N(CC2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C13H17N3O4/c1-16-7-6-9(13(16)18)14-11(17)8-4-5-10(19-2)15-12(8)20-3/h4-5,9H,6-7H2,1-3H3,(H,14,17)
• InChIKey: XDOMRMDATKVBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-(1-methyl-2-oxo-3-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.378898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.077756956
• LogD (pH = 7.4): -0.07775426
• Log P: -0.07775381
• 摩尔折射率: 71.7715 cm^3
• 极化性: 27.10007 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 0.78
• LOG S: -1.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 2