5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 529475
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(Cc1cc(ncc1)C)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-4-5-6-13-17-18-14(21-13)15(20)19(3)10-12-7-8-16-11(2)9-12/h4-5,7-9H,6,10H2,1-3H3/b5-4+
• InChIKey: BBXGROAENOZIAD-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2181004
• LogD (pH = 7.4): 0.6105132
• Log P: 0.61920995
• 摩尔折射率: 81.766 cm^3
• 极化性: 29.570866 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.07
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5