N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 536414
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O2S/c1-15-6-4-7-16(12-15)14-26-11-5-10-22-20(24)13-19-17-8-2-3-9-18(17)21(25)23-19/h2-4,6-9,12,19H,5,10-11,13-14H2,1H3,(H,22,24)(H,23,25)
• InChIKey: PFCLXLMBBWKKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-{3-[(3-methylbenzyl)thio]propyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240344
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.132639
• LogD (pH = 7.4): 3.132639
• Log P: 3.132639
• 摩尔折射率: 107.3011 cm^3
• 极化性: 40.94521 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8