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

• ChemBase编号: 786191
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C(c2nonc2C)CCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C16H18N4O4/c1-10-15(19-24-18-10)13-6-3-7-20(13)16(23)11-4-2-5-12(8-11)17-9-14(21)22/h2,4-5,8,13,17H,3,6-7,9H2,1H3,(H,21,22)
• InChIKey: LTLUELIGXZTUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3380284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5923579
• LogD (pH = 7.4): -2.991109
• Log P: 0.3659139
• 摩尔折射率: 87.547 cm^3
• 极化性: 31.727795 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.61
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5