2-[2-methyl-3-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 436286
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)CN1C(c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C23H24N6O2/c1-15-18(17-5-2-3-6-19(17)29(15)14-21(24)30)13-28-12-4-7-20(28)23-26-22(27-31-23)16-8-10-25-11-9-16/h2-3,5-6,8-11,20H,4,7,12-14H2,1H3,(H2,24,30)
• InChIKey: JCJDMOHVNSEKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)indol-1-yl]acetamide
• 别名: 2-(2-methyl-3-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.796374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19317609
• LogD (pH = 7.4): 1.5989611
• Log P: 2.5327792
• 摩尔折射率: 128.7366 cm^3
• 极化性: 46.27161 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.92
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6