N-[(5E)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene]-9-oxo-9H-xanthene-2-sulfonamide

• ChemBase编号: 4251
• 分子式: C14H9N5O4S
• 平均质量: 343.31736
• 单一同位素质量: 343.03752479
• SMILES: O=S(=O)(/N=c\1/[nH]nn[nH]1)c1cc2c(cc1)oc1ccccc1c2=O
• Canonical SMILES: O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)/N=c/1\[nH]nn[nH]1
• InChI: InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)
• InChIKey: HJWYZPGYPZNDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5E)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene]-9-oxo-9H-xanthene-2-sulfonamide
• IUPAC传统名: N-[(5E)-1,4-dihydro-1,2,3,4-tetrazol-5-ylidene]-9-oxoxanthene-2-sulfonamide
• 别名: N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE

登记号

• PubChem SID: 160967683; 46508103
• PubChem CID: 6102777

理论计算性质

JChem

• Acid pKa: 6.3690305
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.522831
• LogD (pH = 7.4): 2.5147452
• Log P: 2.5228403
• 摩尔折射率: 108.1321 cm^3
• 极化性: 32.05315 Å^3
• 极化表面积: 121.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.43
• LOG S: -3.49
• 溶解度: 1.12e-01 g/l

详细说明

DrugBank - DB04698

Drug information: experimental