3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 724155
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C2N(C(=O)CCc3c[nH]c4c3cccc4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-12-18(21-24-20-12)16-7-4-10-22(16)17(23)9-8-13-11-19-15-6-3-2-5-14(13)15/h2-3,5-6,11,16,19H,4,7-10H2,1H3
• InChIKey: DBKFYIQLTLHUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9386485
• LogD (pH = 7.4): 1.9386485
• Log P: 1.9386485
• 摩尔折射率: 91.0075 cm^3
• 极化性: 35.362785 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.67
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4