N-methyl-5-phenyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,4-oxadiazol-3-amine

• ChemBase编号: 392144
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(noc1c1ccccc1)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(c1noc(n1)c1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H17N5O2/c1-10(2)13-16-12(18-21-13)9-20(3)15-17-14(22-19-15)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
• InChIKey: LCGWTZYKZDQMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,4-oxadiazol-3-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-phenyl-1,2,4-oxadiazol-3-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-phenyl-1,2,4-oxadiazol-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0415854
• LogD (pH = 7.4): 4.0415864
• Log P: 4.0415864
• 摩尔折射率: 94.5318 cm^3
• 极化性: 30.704855 Å^3
• 极化表面积: 81.08 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: 2.32
• LOG S: -3.36
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5