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

• ChemBase编号: 364053
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c29-21(25-14-4-6-17-5-3-13-24-15-17)10-12-23-28-27-22(30-23)11-9-18-16-26-20-8-2-1-7-19(18)20/h1-3,5,7-8,13,15-16,26H,4,6,9-12,14H2,(H,25,29)
• InChIKey: KGBFLMUUEKODMU-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-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.060452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9676565
• LogD (pH = 7.4): 2.0587811
• Log P: 2.0601122
• 摩尔折射率: 115.6983 cm^3
• 极化性: 44.70762 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -5.82
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10