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

• ChemBase编号: 398038
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CC(C1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(C1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-22-18-10-6-5-9-17(18)21(20(22)26,11-15-7-3-2-4-8-15)12-19(25)23-13-16(24)14-23/h2-10,16,24H,11-14H2,1H3
• InChIKey: UCFHUVPYWQSJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methylindol-2-one
• 别名: 3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 14.755847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.576366
• LogD (pH = 7.4): 1.576366
• Log P: 1.576366
• 摩尔折射率: 98.3478 cm^3
• 极化性: 38.057896 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4