4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 485982
• 分子式: C26H22N2O6S2
• 平均质量: 522.59268
• 单一同位素质量: 522.09192843
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(c(cc(c3c4Oc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)S(=O)(=O)c1c(C)noc1C)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C26H22N2O6S2/c1-15-26(16(2)34-27-15)36(30,31)28-10-11-32-24-18(14-28)12-17(13-20(24)29)19-6-5-9-23-25(19)33-21-7-3-4-8-22(21)35-23/h3-9,12-13,29H,10-11,14H2,1-2H3
• InChIKey: WVPMLOFJQWLQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.573092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.176795
• LogD (pH = 7.4): 4.173948
• Log P: 4.176833
• 摩尔折射率: 138.2833 cm^3
• 极化性: 54.386612 Å^3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.83
• LOG S: -4.7
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 2