2-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 690677
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(ncc1)OC)C
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H18N4O3/c1-9(2)13-16-11(17-21-13)8-18(3)14(19)10-5-6-15-12(7-10)20-4/h5-7,9H,8H2,1-4H3
• InChIKey: HBEBVDKUBMMPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methoxy-N-methylpyridine-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methoxy-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8288397
• LogD (pH = 7.4): 1.8288646
• Log P: 1.8288649
• 摩尔折射率: 77.9311 cm^3
• 极化性: 28.69268 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.16
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5