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

• ChemBase编号: 409111
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(CC(=O)O)COCC2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H17N5O4/c1-19-17-14(16-18-19)10-2-4-11(5-3-10)15(23)20-6-7-24-9-12(20)8-13(21)22/h2-5,12H,6-9H2,1H3,(H,21,22)
• InChIKey: BFVHMBCOLCQODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0904865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.50061363
• LogD (pH = 7.4): -2.2043638
• Log P: 0.9226456
• 摩尔折射率: 107.0367 cm^3
• 极化性: 31.89641 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: -0.8
• LOG S: -2.24
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 4