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

• ChemBase编号: 343035
• 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)NCCc1occc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCc1ccco1
• InChI: InChI=1S/C21H22N4O3/c26-19(22-12-11-16-4-3-13-27-16)8-10-21-25-24-20(28-21)9-7-15-14-23-18-6-2-1-5-17(15)18/h1-6,13-14,23H,7-12H2,(H,22,26)
• InChIKey: SXAIZRSOVIQGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6647611
• LogD (pH = 7.4): 1.6647612
• Log P: 1.6647612
• 摩尔折射率: 105.7555 cm^3
• 极化性: 40.630272 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -5.25
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 9