2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

• ChemBase编号: 2958
• 分子式: C17H19N3O6S3
• 平均质量: 457.54426
• 单一同位素质量: 457.04359834
• SMILES: S(=O)(=O)(N)c1cc2c(s1)S(=O)(=O)N(C(=C2)CN1CCOCC1)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1
• InChI: InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
• InChIKey: PZLYYZPXSSNGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
• 别名: Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

登记号

• PubChem SID: 160966405; 46509150
• PubChem CID: 4369172

理论计算性质

JChem

• Acid pKa: 8.116406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.99326235
• LogD (pH = 7.4): 0.953106
• Log P: 1.0215629
• 摩尔折射率: 108.9181 cm^3
• 极化性: 43.429955 Å^3
• 极化表面积: 130.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.96
• LOG S: -3.5
• 溶解度: 1.46e-01 g/l

详细说明

DrugBank - DB03262

Drug information: experimental