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

• ChemBase编号: 549848
• 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)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-2-16-7-9-18(24-13-16)15-26-21(29)10-12-23-28-27-22(30-23)11-8-17-14-25-20-6-4-3-5-19(17)20/h3-7,9,13-14,25H,2,8,10-12,15H2,1H3,(H,26,29)
• InChIKey: QPGXERUEKZXVBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3167188
• LogD (pH = 7.4): 2.36568
• Log P: 2.3663442
• 摩尔折射率: 115.4623 cm^3
• 极化性: 44.628437 Å^3
• 极化表面积: 96.7 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: 0.86
• LOG S: -5.9
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8