4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 579637
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CC=C(CC2)C)cc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C16H18N4O2/c1-11-7-9-20(10-8-11)16(21)17-14-5-3-13(4-6-14)15-19-18-12(2)22-15/h3-7H,8-10H2,1-2H3,(H,17,21)
• InChIKey: STOZVZOFBKGGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3417505
• LogD (pH = 7.4): 1.3417487
• Log P: 1.3417507
• 摩尔折射率: 97.2456 cm^3
• 极化性: 31.734455 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2