3-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 777025
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O4/c1-12-7-16(24-19-12)10-17(21)20-6-5-14(11-20)8-13-3-2-4-15(9-13)18(22)23/h2-4,7,9,14H,5-6,8,10-11H2,1H3,(H,22,23)
• InChIKey: YXKBVUKJWQFCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0448613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20744836
• LogD (pH = 7.4): -1.4588119
• Log P: 1.6740462
• 摩尔折射率: 88.857 cm^3
• 极化性: 33.40139 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: 1.91
• LOG S: -3.23
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5