N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 400737
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cscc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1ccsc1)NC1CN(C(=O)C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O2S/c22-18(7-13-5-6-24-12-13)20-16-10-19(23)21(11-16)17-8-14-3-1-2-4-15(14)9-17/h1-6,12,16-17H,7-11H2,(H,20,22)
• InChIKey: ZCJHKLWAMOVACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.364191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.164607
• LogD (pH = 7.4): 2.164607
• Log P: 2.164607
• 摩尔折射率: 93.6385 cm^3
• 极化性: 36.10599 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4