2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 395984
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c2nc(no2)C2COCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1c(c1onc(n1)C1COCC1)c([nH]2)C
• InChI: InChI=1S/C15H17N3O3/c1-8-12(13-10(16-8)3-2-4-11(13)19)15-17-14(18-21-15)9-5-6-20-7-9/h9,16H,2-7H2,1H3
• InChIKey: JLBIJWVACCYDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.045333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.446799
• LogD (pH = 7.4): 1.4467158
• Log P: 1.4468002
• 摩尔折射率: 88.6045 cm^3
• 极化性: 29.179066 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.77
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 2