3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase编号: 754137
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)CCC(=O)NCCc1c2c(n[nH]1)CCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-6-2-3-7-15(14)21-23-20(28-26-21)11-10-19(27)22-13-12-18-16-8-4-5-9-17(16)24-25-18/h2-3,6-7H,4-5,8-13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: GEFJHBFBIFWMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.249894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.375789
• LogD (pH = 7.4): 3.3766587
• Log P: 3.37667
• 摩尔折射率: 119.2806 cm^3
• 极化性: 40.77859 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7