2-({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 550574
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(NCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O4/c26-18(27)13-22-16-10-5-4-9-15(16)21(28)25-12-6-11-17(25)20-23-19(24-29-20)14-7-2-1-3-8-14/h1-5,7-10,17,22H,6,11-13H2,(H,26,27)
• InChIKey: COYWVUGCXYUELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1784134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.232341
• LogD (pH = 7.4): 0.5058418
• Log P: 3.573144
• 摩尔折射率: 118.4613 cm^3
• 极化性: 40.144737 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.1
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6