1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 861013
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(cc(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-8-7-14(18(12-17)26-2)9-10-21-20(24)15-11-19(23)22(13-15)16-5-3-4-6-16/h7-8,12,15-16H,3-6,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: YWVFQDZEJUSARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.472099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4919457
• LogD (pH = 7.4): 1.4919459
• Log P: 1.4919459
• 摩尔折射率: 98.6666 cm^3
• 极化性: 38.43637 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7