N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 536505
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12n(c(cn1)CNC(=O)CC1NC(=O)c3c1cccc3)cccc2C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H18N4O2/c1-12-5-4-8-23-13(11-21-18(12)23)10-20-17(24)9-16-14-6-2-3-7-15(14)19(25)22-16/h2-8,11,16H,9-10H2,1H3,(H,20,24)(H,22,25)
• InChIKey: GNBGHPKQNYKZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.196541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17175792
• LogD (pH = 7.4): 0.8904019
• Log P: 0.93448526
• 摩尔折射率: 95.1705 cm^3
• 极化性: 35.320065 Å^3
• 极化表面积: 75.5 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: 1.49
• LOG S: -2.91
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4