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

• ChemBase编号: 691124
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(ccs1)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1sccc1C
• InChI: InChI=1S/C16H16N2O2S/c1-10-6-7-21-14(10)9-17-15(19)8-13-11-4-2-3-5-12(11)16(20)18-13/h2-7,13H,8-9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: HQFVOPFPGANNPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205472
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1410618
• LogD (pH = 7.4): 2.1410618
• Log P: 2.141062
• 摩尔折射率: 82.3045 cm^3
• 极化性: 31.020588 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.12
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4