N-(2,6-dimethoxypyridin-3-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

• ChemBase编号: 726643
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: C(=O)(N1CC(Cc2nc(on2)CC)OCC1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)NC(=O)N1CCOC(C1)Cc1noc(n1)CC
• InChI: InChI=1S/C17H23N5O5/c1-4-14-19-13(21-27-14)9-11-10-22(7-8-26-11)17(23)18-12-5-6-15(24-2)20-16(12)25-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,23)
• InChIKey: WMILSIUEACSHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.280048
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.963331
• LogD (pH = 7.4): 1.9632863
• Log P: 1.9633416
• 摩尔折射率: 98.0387 cm^3
• 极化性: 36.288467 Å^3
• 极化表面积: 111.84 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: 1
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 6