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

• ChemBase编号: 739422
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(nc(on1)CCC(=O)N(Cc1nc(no1)c1ccccc1)C)c1occc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H17N5O4/c1-24(12-16-21-18(22-28-16)13-6-3-2-4-7-13)17(25)10-9-15-20-19(23-27-15)14-8-5-11-26-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: KYUUOTAMULEKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-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): 2.960022
• LogD (pH = 7.4): 2.9600222
• Log P: 2.9600222
• 摩尔折射率: 121.3925 cm^3
• 极化性: 38.044373 Å^3
• 极化表面积: 111.29 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: 8
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 7