2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 694014
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1n(nnn1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CSc1nnnn1C
• InChI: InChI=1S/C16H16N6O2S/c1-21-16(17-19-20-21)25-10-14(23)22-8-7-13-12(9-22)15(18-24-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: TYAAXDDBRLADMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.685614
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3255199
• LogD (pH = 7.4): 1.3255202
• Log P: 1.3255202
• 摩尔折射率: 107.7309 cm^3
• 极化性: 36.46542 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.3
• LOG S: -2.91
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4