2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid

• ChemBase编号: 144174
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1ccc(cc1)C(c1nnnn1CC(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O3/c20-12(21)10-19-14(15-16-17-19)13(11-4-2-1-3-5-11)18-6-8-22-9-7-18/h1-5,13H,6-10H2,(H,20,21)
• InChIKey: WJCGZMJZBWYCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid
• IUPAC传统名: {5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}acetic acid
• 别名: (5-[Morpholin-4-yl(phenyl)methyl]-1H-tetrazol-1-yl)acetic acid; {5-[morpholin-4-yl(phenyl)methyl]-1H-tetrazol-1-yl}acetic acid

登记号

• CAS号: 915922-69-9
• MDL号: MFCD08060081
• PubChem SID: 162238391
• PubChem CID: 45791295

理论计算性质

• Acid pKa: 3.253331
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5482595
• LogD (pH = 7.4): -2.8356116
• Log P: -0.7196801
• 摩尔折射率: 90.9213 cm^3
• 极化性: 29.946991 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H17N5O3

详细说明

Sigma Aldrich - CBR00389

Other Notes
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