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

• ChemBase编号: 356657
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1C(Cc2occc2)(CCC(=O)N(CCOc2ccc(cc2)C)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCOc1ccc(cc1)C)C)Cc1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-17-5-7-18(8-6-17)28-15-13-24(2)21(26)10-12-22(11-9-20(25)23-22)16-19-4-3-14-27-19/h3-8,14H,9-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: BKQZVNSCPASJEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0501435
• LogD (pH = 7.4): 2.0501435
• Log P: 2.0501437
• 摩尔折射率: 106.4346 cm^3
• 极化性: 41.182297 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.67
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9