2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-methylpyridine-3-carboxamide

• ChemBase编号: 336049
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1CNc1c(C(=O)N)ccc(n1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)NCc1onc(n1)Cc1ccccc1)C(=O)N
• InChI: InChI=1S/C17H17N5O2/c1-11-7-8-13(16(18)23)17(20-11)19-10-15-21-14(22-24-15)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,18,23)(H,19,20)
• InChIKey: HMIUHBFWMRWOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-methylpyridine-3-carboxamide
• 别名: 2-{[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.043006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9512013
• LogD (pH = 7.4): 2.5637023
• Log P: 2.5816019
• 摩尔折射率: 91.9803 cm^3
• 极化性: 33.09334 Å^3
• 极化表面积: 106.93 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6