6-methoxy-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 817437
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: n1c(noc1CC1C(=O)Nc2c1ccc(c2)OC)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N4O3/c1-23-10-5-6-11-12(17(22)19-14(11)8-10)9-15-20-16(21-24-15)13-4-2-3-7-18-13/h2-8,12H,9H2,1H3,(H,19,22)
• InChIKey: QVEVNOCCXYQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-methoxy-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dihydroindol-2-one
• 别名: 6-methoxy-3-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.076101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3251896
• LogD (pH = 7.4): 2.3251805
• Log P: 2.3251898
• 摩尔折射率: 98.2423 cm^3
• 极化性: 32.951283 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.32
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4