2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 743405
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(C1)c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c1-14-19(20(23-28-14)15-7-3-2-4-8-15)21(25)24-12-11-16(13-24)17-9-5-6-10-18(17)22(26)27/h2-10,16H,11-13H2,1H3,(H,26,27)
• InChIKey: XEYWNRJNCCTJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8784368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8040488
• LogD (pH = 7.4): 0.20595764
• Log P: 3.4305778
• 摩尔折射率: 105.6495 cm^3
• 极化性: 40.419006 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4