4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide

• ChemBase编号: 552109
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(on1)CCCC(=O)NCCc1nc2c([nH]1)c(ccc2)C)c1occc1
• Canonical SMILES: O=C(NCCc1[nH]c2c(n1)cccc2C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-13-5-2-6-14-19(13)23-16(22-14)10-11-21-17(26)8-3-9-18-24-20(25-28-18)15-7-4-12-27-15/h2,4-7,12H,3,8-11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: FINSWCDJXZWTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.187713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4424822
• LogD (pH = 7.4): 2.9665937
• Log P: 2.981023
• 摩尔折射率: 113.7207 cm^3
• 极化性: 40.53002 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 8