4-({1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 491820
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H19NO5/c20-11-15-5-6-16(24-15)17(21)19-8-7-13(10-19)9-12-1-3-14(4-2-12)18(22)23/h1-6,13,20H,7-11H2,(H,22,23)
• InChIKey: OHHRAKRKZQBESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[5-(hydroxymethyl)-2-furoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04651981
• LogD (pH = 7.4): -1.6279334
• Log P: 1.4908621
• 摩尔折射率: 87.9789 cm^3
• 极化性: 32.946583 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5