1-oxo-2-[2-(pyridin-4-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 794466
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1nccs1)c2)CCc1ccncc1
• Canonical SMILES: O=C1N(CCc2ccncc2)Cc2c1ccc(c2)C(=O)NCc1nccs1
• InChI: InChI=1S/C20H18N4O2S/c25-19(23-12-18-22-8-10-27-18)15-1-2-17-16(11-15)13-24(20(17)26)9-5-14-3-6-21-7-4-14/h1-4,6-8,10-11H,5,9,12-13H2,(H,23,25)
• InChIKey: QHHLZBTXCUIWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-[2-(pyridin-4-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 1-oxo-2-[2-(pyridin-4-yl)ethyl]-N-(1,3-thiazol-2-ylmethyl)-3H-isoindole-5-carboxamide
• 别名: 1-oxo-2-(2-pyridin-4-ylethyl)-N-(1,3-thiazol-2-ylmethyl)isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.949247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2321877
• LogD (pH = 7.4): 1.3469374
• Log P: 1.3486762
• 摩尔折射率: 103.8182 cm^3
• 极化性: 38.71454 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.0
• LOG S: -1.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6