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

• ChemBase编号: 715904
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1CN(C(=O)CCc1n(cnn1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1nncn1C
• InChI: InChI=1S/C16H18N6O2/c1-21(15(23)9-8-13-19-17-11-22(13)2)10-14-18-16(20-24-14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: KKRINXOLSICFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69164675
• LogD (pH = 7.4): 0.6918183
• Log P: 0.69182044
• 摩尔折射率: 101.0421 cm^3
• 极化性: 33.44898 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6