7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[3-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 507438
• 分子式: C27H23F3N2O5S2
• 平均质量: 576.6071296
• 单一同位素质量: 576.10004851
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H23F3N2O5S2/c28-27(29,30)19-4-3-5-21(14-19)39(33,34)32-9-11-36-25-18(15-32)12-17(13-23(25)37-20-8-10-35-16-20)26-31-22-6-1-2-7-24(22)38-26/h1-7,12-14,20H,8-11,15-16H2
• InChIKey: RTZQDAVQSCDXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[3-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[3-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-4-{[3-(trifluoromethyl)phenyl]sulfonyl}-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): 5.208161
• LogD (pH = 7.4): 5.2083035
• Log P: 5.2083054
• 摩尔折射率: 149.3354 cm^3
• 极化性: 55.28545 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.57
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 4