N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 699781
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C1(=O)NC(CC(=O)N(Cc2c3c(cncc3)ccc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-24(13-15-6-4-5-14-12-22-10-9-16(14)15)20(25)11-19-17-7-2-3-8-18(17)21(26)23-19/h2-10,12,19H,11,13H2,1H3,(H,23,26)
• InChIKey: NTFWYQPWWGWTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.244991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6006564
• LogD (pH = 7.4): 1.7086202
• Log P: 1.7102395
• 摩尔折射率: 99.5634 cm^3
• 极化性: 39.052322 Å^3
• 极化表面积: 62.3 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: 0.89
• LOG S: -2.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4