2,6-dimethoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 643975
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(noc1CN(C(=O)c1c(nc(cc1)OC)OC)C)c1ccncc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H17N5O4/c1-22(17(23)12-4-5-13(24-2)20-16(12)25-3)10-14-19-15(21-26-14)11-6-8-18-9-7-11/h4-9H,10H2,1-3H3
• InChIKey: MAAOXMODACMXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6825447
• LogD (pH = 7.4): 1.68309
• Log P: 1.6830969
• 摩尔折射率: 104.1362 cm^3
• 极化性: 35.149418 Å^3
• 极化表面积: 103.47 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: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 6