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

• ChemBase编号: 398551
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(NCc1ccncc1C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c1-15-12-23-11-10-16(15)13-25-20(28)7-9-22-27-26-21(29-22)8-6-17-14-24-19-5-3-2-4-18(17)19/h2-5,10-12,14,24H,6-9,13H2,1H3,(H,25,28)
• InChIKey: WFDUTZOEHRQFOW-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-methylpyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methylpyridin-4-yl)methyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(3-methyl-4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.822723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.564561
• LogD (pH = 7.4): 1.834943
• Log P: 1.8403038
• 摩尔折射率: 111.3835 cm^3
• 极化性: 42.786037 Å^3
• 极化表面积: 96.7 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: 0.28
• LOG S: -5.26
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8