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

• ChemBase编号: 705778
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(noc1CN(C(=O)c1cc(ncc1)N)C)c1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(16(22)12-7-8-18-13(17)9-12)10-14-19-15(20-23-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18)
• InChIKey: GWIVWSMTZMOHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-carboxamide
• 别名: 2-amino-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: 1
• LogD (pH = 5.5): 1.7810062
• LogD (pH = 7.4): 1.9001797
• Log P: 1.9019443
• 摩尔折射率: 97.7536 cm^3
• 极化性: 32.078526 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.81
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4