N-[3-(cyclohexylsulfanyl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 656157
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H26N2O2S/c22-18(20-11-6-12-24-14-7-2-1-3-8-14)13-17-15-9-4-5-10-16(15)19(23)21-17/h4-5,9-10,14,17H,1-3,6-8,11-13H2,(H,20,22)(H,21,23)
• InChIKey: QJQPOTFJTURQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[3-(cyclohexylthio)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.241002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.590237
• LogD (pH = 7.4): 2.590237
• Log P: 2.590237
• 摩尔折射率: 98.7107 cm^3
• 极化性: 38.066715 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7