2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 854690
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1nccs1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1nccs1
• InChI: InChI=1S/C20H24N4O2S/c1-2-23-8-3-4-16(23)13-24-12-15-6-5-14(10-17(15)20(24)26)19(25)22-11-18-21-7-9-27-18/h5-7,9-10,16H,2-4,8,11-13H2,1H3,(H,22,25)
• InChIKey: QSSLQQJKQPBOSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5931919
• LogD (pH = 7.4): 0.1271588
• Log P: 1.3942313
• 摩尔折射率: 106.5864 cm^3
• 极化性: 40.023293 Å^3
• 极化表面积: 65.54 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: 1.15
• LOG S: -2.98
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6