2-[2-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenoxy]acetic acid

• ChemBase编号: 124559
• 分子式: C10H10N4O4
• 平均质量: 250.2108
• 单一同位素质量: 250.07020482
• SMILES: c1(nn[nH]n1)c1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)c1n[nH]nn1
• InChI: InChI=1S/C10H10N4O4/c1-17-8-4-6(10-11-13-14-12-10)2-3-7(8)18-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)(H,11,12,13,14)
• InChIKey: QVDZHBYMLDBPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenoxy]acetic acid
• IUPAC传统名: 2-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenoxyacetic acid
• 别名: 2-(2-methoxy-4-(2H-tetrazol-5-yl)phenoxy)acetic acid

登记号

• PubChem SID: 162218912
• PubChem CID: 1081055

理论计算性质

• Acid pKa: 3.1062717
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2859606
• LogD (pH = 7.4): -2.677296
• Log P: 1.0871449
• 摩尔折射率: 72.4312 cm^3
• 极化性: 23.179445 Å^3
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true