N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 847846
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CC(NC(=O)c2sc3c(c2)CCCC3)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N2O3S/c1-25-16-8-4-3-7-15(16)22-12-14(11-19(22)23)21-20(24)18-10-13-6-2-5-9-17(13)26-18/h3-4,7-8,10,14H,2,5-6,9,11-12H2,1H3,(H,21,24)
• InChIKey: ZXZNWTVWFGBENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.289072
• LogD (pH = 7.4): 3.289072
• Log P: 3.289072
• 摩尔折射率: 100.6849 cm^3
• 极化性: 38.27744 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4