2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase编号: 358457
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)NC(Cc1cscc1)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(Cc1cscc1)C)c1ccccc1
• InChI: InChI=1S/C23H28N2O4S/c1-17(13-18-9-12-30-16-18)24-20(26)14-23(19-7-4-3-5-8-19)15-21(27)25(22(23)28)10-6-11-29-2/h3-5,7-9,12,16-17H,6,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: NCAFGUAKUPOHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[1-methyl-2-(3-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.399106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2272048
• LogD (pH = 7.4): 2.227205
• Log P: 2.227205
• 摩尔折射率: 116.135 cm^3
• 极化性: 44.984913 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.26
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9