3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 854338
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1nc2c(n1CCC(=O)N(Cc1nc(on1)C)C)cccc2
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C14H16N6O2/c1-10-15-13(17-22-10)9-19(2)14(21)7-8-20-12-6-4-3-5-11(12)16-18-20/h3-6H,7-9H2,1-2H3
• InChIKey: FEHPISZGAHAHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9138583
• LogD (pH = 7.4): 0.9138624
• Log P: 0.91386247
• 摩尔折射率: 90.8538 cm^3
• 极化性: 30.676981 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.95
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5