3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 549388
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-14-6-8-16(27-14)13-23-19(26)9-11-21-25-24-20(28-21)10-7-15-12-22-18-5-3-2-4-17(15)18/h2-6,8,12,22H,7,9-11,13H2,1H3,(H,23,26)
• InChIKey: SZBUBUIBBSRKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.282077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8043627
• LogD (pH = 7.4): 1.8043623
• Log P: 1.8043628
• 摩尔折射率: 106.0398 cm^3
• 极化性: 40.553288 Å^3
• 极化表面积: 96.95 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -5.48
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 8