1,2-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indol-5-ol

• ChemBase编号: 589872
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC1c1onc(n1)C(C)C)c(n2C)C
• InChI: InChI=1S/C20H24N4O3/c1-11(2)18-21-19(27-22-18)16-6-5-9-24(16)20(26)17-12(3)23(4)15-8-7-13(25)10-14(15)17/h7-8,10-11,16,25H,5-6,9H2,1-4H3
• InChIKey: YVXBFJLXKYFHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-indol-5-ol
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.413943
• LogD (pH = 7.4): 3.4105616
• Log P: 3.4139862
• 摩尔折射率: 103.7114 cm^3
• 极化性: 39.28609 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.09
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3