3-(1H-1,3-benzodiazol-2-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 672396
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-12(2)18-22-19(26-23-18)15-8-5-11-24(15)17(25)10-9-16-20-13-6-3-4-7-14(13)21-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: AMSZABDIHKDLSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.707463
• LogD (pH = 7.4): 2.9382489
• Log P: 2.9422646
• 摩尔折射率: 97.5859 cm^3
• 极化性: 38.159676 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5