2-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 702439
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1c(occ1CN1CC(c2c(C(=O)O)cccc2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-21(25)19-9-5-4-8-18(19)16-10-11-23(12-16)13-17-14-26-20(22-17)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H,24,25)
• InChIKey: DPVPMDVZDPYIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.2533 cm^3
• 极化性: 38.42583 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6552942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79990387
• LogD (pH = 7.4): 0.7657781
• Log P: 0.80226135

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.62