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

• ChemBase编号: 824666
• 分子式: C14H16N4O5
• 平均质量: 320.30064
• 单一同位素质量: 320.11206963
• SMILES: c1(nonc1C)OCCNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H16N4O5/c1-9-14(18-23-17-9)22-7-6-15-13(21)10-4-2-3-5-11(10)16-8-12(19)20/h2-5,16H,6-8H2,1H3,(H,15,21)(H,19,20)
• InChIKey: GIBUTJNUKGWASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8796744
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0189378
• LogD (pH = 7.4): -2.6161766
• Log P: 0.6070462
• 摩尔折射率: 82.1393 cm^3
• 极化性: 29.53333 Å^3
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 8