5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 542477
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(onc(c1)C)C1N(Cc2ccc(c3nn[nH]n3)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H18N6O/c1-11-9-15(23-19-11)14-3-2-8-22(14)10-12-4-6-13(7-5-12)16-17-20-21-18-16/h4-7,9,14H,2-3,8,10H2,1H3,(H,17,18,20,21)
• InChIKey: FAUUUNHTGCQEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• 别名: 5-(4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-tetrazole

理论计算性质

JChem

• Acid pKa: 7.9125237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.073281996
• LogD (pH = 7.4): 1.6332127
• Log P: 1.7841047
• 摩尔折射率: 99.6977 cm^3
• 极化性: 32.999165 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.63
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4