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

• ChemBase编号: 511882
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(onc1CNC(=O)CCc1nc(no1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(NCc1noc(n1)C1CC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c23-14(18-10-13-19-17(25-21-13)12-6-7-12)8-9-15-20-16(22-24-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,18,23)
• InChIKey: QGSDFHHVWXULQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5406966
• LogD (pH = 7.4): 2.5406933
• Log P: 2.5406966
• 摩尔折射率: 100.7174 cm^3
• 极化性: 33.768475 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7