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

• ChemBase编号: 633961
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(nc(on1)CC1C(=O)Nc2c1ccc(c2)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2Cc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C19H17N3O4/c1-24-11-7-8-12-14(19(23)20-15(12)9-11)10-17-21-18(22-26-17)13-5-3-4-6-16(13)25-2/h3-9,14H,10H2,1-2H3,(H,20,23)
• InChIKey: MCTGFDCJCVQQAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0913925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9757595
• LogD (pH = 7.4): 2.9757507
• Log P: 2.9757595
• 摩尔折射率: 107.2344 cm^3
• 极化性: 36.35406 Å^3
• 极化表面积: 86.48 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: 1.57
• LOG S: -3.1
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5