7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 394077
• 分子式: C28H28F3NO5S
• 平均质量: 547.5858296
• 单一同位素质量: 547.16402866
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H28F3NO5S/c1-19-4-2-3-5-25(19)21-14-22-16-32(38(33,34)24-8-6-23(7-9-24)28(29,30)31)11-13-36-27(22)26(15-21)37-18-20-10-12-35-17-20/h2-9,14-15,20H,10-13,16-18H2,1H3
• InChIKey: UMMSUKLQSVKKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-{[4-(trifluoromethyl)phenyl]sulfonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3215046
• LogD (pH = 7.4): 5.3215046
• Log P: 5.3215046
• 摩尔折射率: 138.3241 cm^3
• 极化性: 54.200714 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.97
• LOG S: -5.1
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5