2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 343340
• 分子式: C27H26N2O5S
• 平均质量: 490.57074
• 单一同位素质量: 490.15624294
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1sccc1)C)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H26N2O5S/c1-18(23-9-6-12-35-23)28(2)24(30)14-27(20-7-4-3-5-8-20)15-25(31)29(26(27)32)16-19-10-11-21-22(13-19)34-17-33-21/h3-13,18H,14-17H2,1-2H3
• InChIKey: DZTVBVKTQUJYOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6293814
• LogD (pH = 7.4): 3.6293817
• Log P: 3.6293817
• 摩尔折射率: 130.5314 cm^3
• 极化性: 50.82866 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.77
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7