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

• ChemBase编号: 564139
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c26-20(13-19-17-10-4-5-11-18(17)21(27)25-19)24-14-15-7-6-12-23-22(15)28-16-8-2-1-3-9-16/h1-12,19H,13-14H2,(H,24,26)(H,25,27)
• InChIKey: ZMISRWQKRHWIKS-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-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.152646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5917656
• LogD (pH = 7.4): 2.5918305
• Log P: 2.5918314
• 摩尔折射率: 104.7708 cm^3
• 极化性: 40.024506 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.8
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6