2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 653422
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H19N3O3/c20-14(17-10-15(21)19-7-3-4-8-19)9-13-11-5-1-2-6-12(11)16(22)18-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,20)(H,18,22)
• InChIKey: BAWWGTPHBMQHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.737022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48552376
• LogD (pH = 7.4): -0.48552543
• Log P: -0.48552367
• 摩尔折射率: 81.002 cm^3
• 极化性: 30.729862 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.45
• LOG S: -2.32
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4