1-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 660595
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1COC)c1cnc(N2CC(c3c(C)cccc3)(CC2)O)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H22N4O3/c1-14-5-3-4-6-16(14)20(25)9-10-24(13-20)18-8-7-15(11-21-18)19-22-17(12-26-2)23-27-19/h3-8,11,25H,9-10,12-13H2,1-2H3
• InChIKey: VBEMLSPDWRNNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.66279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.943007
• LogD (pH = 7.4): 3.0204341
• Log P: 3.0215213
• 摩尔折射率: 113.841 cm^3
• 极化性: 38.948124 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5