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

• ChemBase编号: 502943
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(noc1CN(C(=O)c1cc(ncc1)OC)C)c1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H16N4O3/c1-21(17(22)13-8-9-18-14(10-13)23-2)11-15-19-16(20-24-15)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: XFOVKXRJCZGTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.486548
• LogD (pH = 7.4): 2.4865727
• Log P: 2.486573
• 摩尔折射率: 99.5164 cm^3
• 极化性: 33.465286 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: 2.62
• LOG S: -3.8
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5