3,5-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 659098
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N4O3/c1-11-5-6-14-13(10-11)12(2)17(21-14)18(24)20-8-7-16-22-19(26-23-16)15-4-3-9-25-15/h5-6,10,15,21H,3-4,7-9H2,1-2H3,(H,20,24)
• InChIKey: MXPBWRGHOBDDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7872305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7165585
• LogD (pH = 7.4): 2.7165585
• Log P: 2.7165587
• 摩尔折射率: 98.6987 cm^3
• 极化性: 37.616173 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5