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

• ChemBase编号: 560903
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CCC(=O)N(Cc1nc(on1)C)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-3-22(11-14-18-12(2)24-20-14)16(23)10-9-15-19-17(21-25-15)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
• InChIKey: WNYRZKBFCRTWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4108706
• LogD (pH = 7.4): 2.4108706
• Log P: 2.4108706
• 摩尔折射率: 102.9635 cm^3
• 极化性: 34.48456 Å^3
• 极化表面积: 98.15 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: 0
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7