7-(1,3-benzothiazol-2-yl)-4-(3,4-difluorobenzenesulfonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 536400
• 分子式: C26H22F2N2O5S2
• 平均质量: 544.5900864
• 单一同位素质量: 544.09382025
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H22F2N2O5S2/c27-20-6-5-19(13-21(20)28)37(31,32)30-8-10-34-25-17(14-30)11-16(12-23(25)35-18-7-9-33-15-18)26-29-22-3-1-2-4-24(22)36-26/h1-6,11-13,18H,7-10,14-15H2
• InChIKey: IJJJUVQOBGEFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(3,4-difluorobenzenesulfonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(3,4-difluorobenzenesulfonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(3,4-difluorophenyl)sulfonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.615716
• LogD (pH = 7.4): 4.615859
• Log P: 4.615861
• 摩尔折射率: 143.7945 cm^3
• 极化性: 53.625885 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.24
• LOG S: -4.87
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4