3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 387615
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1C(Cc2occc2)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-26-17-6-4-16(5-7-17)10-13-22-19(24)8-11-21(12-9-20(25)23-21)15-18-3-2-14-27-18/h2-7,14H,8-13,15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ZOSGVILFAHEVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• 极化性: 39.418262 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.817878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5244596
• LogD (pH = 7.4): 1.5244596
• Log P: 1.5244597
• 摩尔折射率: 101.7753 cm^3

Provided by Chembridge

• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.3