N-(2,6-dimethoxypyridin-3-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 544307
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C2N(C(=O)Nc3c(nc(cc3)OC)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H22N4O4/c1-10-15(11(2)25-20-10)13-6-5-9-21(13)17(22)18-12-7-8-14(23-3)19-16(12)24-4/h7-8,13H,5-6,9H2,1-4H3,(H,18,22)
• InChIKey: MUHUSQOIUOTDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-2-(3,5-dimethylisoxazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.263963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8661264
• LogD (pH = 7.4): 1.8661203
• Log P: 1.8661774
• 摩尔折射率: 93.7946 cm^3
• 极化性: 34.470234 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4