N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 487796
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C14H16N6O3/c1-19(2)8-12-15-16-13(22-12)14(21)20(3)7-9-4-5-10-11(6-9)18-23-17-10/h4-6H,7-8H2,1-3H3
• InChIKey: MOWIIATYELBGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0206536
• LogD (pH = 7.4): -0.30465457
• Log P: -0.28071812
• 摩尔折射率: 83.8917 cm^3
• 极化性: 31.313406 Å^3
• 极化表面积: 101.39 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: 8
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.85
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5