N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 615430
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(nc(on1)CCC(=O)NCc1nc(on1)COC)c1c(C)cccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H19N5O4/c1-11-5-3-4-6-12(11)17-20-15(25-22-17)8-7-14(23)18-9-13-19-16(10-24-2)26-21-13/h3-6H,7-10H2,1-2H3,(H,18,23)
• InChIKey: ICBXPUGTUGLGEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.483809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0957365
• LogD (pH = 7.4): 2.0957334
• Log P: 2.0957367
• 摩尔折射率: 104.8128 cm^3
• 极化性: 35.213486 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8