3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1,4-trione

• ChemBase编号: 271221
• 分子式: C15H13N3O4S
• 平均质量: 331.34642
• 单一同位素质量: 331.06267691
• SMILES: S1(=O)(=O)N(/C(=C(/Nc2ncccc2)\O)/C(=O)c2c1cccc2)C
• Canonical SMILES: O/C(=C\1/C(=O)c2ccccc2S(=O)(=O)N1C)/Nc1ccccn1
• InChI: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)
• InChIKey: LDJVNWFKNMYYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1,4-trione
• IUPAC传统名: 3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1λ^6,2-benzothiazine-1,1,4-trione
• 别名: 3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1,4-trione

登记号

• MDL号: MFCD00057317
• PubChem SID: 164327131
• PubChem CID: 54676228

理论计算性质

• Acid pKa: 7.5554237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.230431
• LogD (pH = 7.4): 1.0765729
• Log P: 1.3089457
• 摩尔折射率: 96.1692 cm^3
• 极化性: 32.561253 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.438

产品相关信息

• 纯度: 95%