N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 850735
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCc1sccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-8-10-24-17(14)7-9-20-18(22)13-21-12-16(11-19(21)23)15-5-3-2-4-6-15/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,20,22)
• InChIKey: XUCNEYBVASZCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.545545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4769974
• LogD (pH = 7.4): 2.4769974
• Log P: 2.4769974
• 摩尔折射率: 95.9338 cm^3
• 极化性: 36.7523 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6