methyl 4-({3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate

• ChemBase编号: 578728
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2ccc(C(=O)OC)cc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H24N2O5/c1-27-20(26)16-6-4-15(5-7-16)14-22-18(24)8-10-21(11-9-19(25)23-21)13-17-3-2-12-28-17/h2-7,12H,8-11,13-14H2,1H3,(H,22,24)(H,23,25)
• InChIKey: GUDLJPYBBXONSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate
• 别名: methyl 4-[({3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.660073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3969467
• LogD (pH = 7.4): 1.3969465
• Log P: 1.3969468
• 摩尔折射率: 102.5824 cm^3
• 极化性: 39.50465 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.63
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8