3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 389883
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CC=CC1)cc(cc2)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CC=CC1)cc(cc2)C
• InChI: InChI=1S/C15H16N2O2/c1-10-4-5-13-11(8-10)12(15(19)16-13)9-14(18)17-6-2-3-7-17/h2-5,8,12H,6-7,9H2,1H3,(H,16,19)
• InChIKey: OAPXBYNDBMVMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-5-methyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-5-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.861292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2488849
• LogD (pH = 7.4): 1.2488835
• Log P: 1.248885
• 摩尔折射率: 75.4322 cm^3
• 极化性: 27.527994 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2