4-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}morpholine-2-carboxylic acid

• ChemBase编号: 551015
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(C(=O)O)OCC2)cc1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C15H17N5O4/c1-10-16-17-18-20(10)12-4-2-11(3-5-12)8-14(21)19-6-7-24-13(9-19)15(22)23/h2-5,13H,6-9H2,1H3,(H,22,23)
• InChIKey: QWWWOUAONAIWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}morpholine-2-carboxylic acid
• 别名: 4-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.865849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7553095
• LogD (pH = 7.4): -3.347575
• Log P: -0.116668165
• 摩尔折射率: 85.2612 cm^3
• 极化性: 32.098217 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 4