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

• ChemBase编号: 616655
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: n1c(noc1CN(C(=O)CCn1nnnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCn1cnnn1
• InChI: InChI=1S/C14H15N7O2/c1-20(13(22)7-8-21-10-15-18-19-21)9-12-16-14(17-23-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: QHUYKSGMUPOYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74911475
• LogD (pH = 7.4): 0.7491149
• Log P: 0.7491149
• 摩尔折射率: 105.901 cm^3
• 极化性: 30.857075 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.31
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6