4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 684579
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-15-16(19-11-24-15)17(21)20-8-7-13(10-20)9-12-3-5-14(6-4-12)18(22)23/h3-6,11,13H,2,7-10H2,1H3,(H,22,23)
• InChIKey: ZNXTWMDLBGOSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88344723
• LogD (pH = 7.4): -0.79100573
• Log P: 2.3277895
• 摩尔折射率: 88.9057 cm^3
• 极化性: 33.202747 Å^3
• 极化表面积: 83.64 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: 1
• Log P: 1.48
• LOG S: -2.86
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5