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

• ChemBase编号: 443062
• 分子式: C27H26F3NO5S
• 平均质量: 533.5592496
• 单一同位素质量: 533.1483786
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1COCC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H26F3NO5S/c1-18-4-2-3-5-24(18)19-14-20-16-31(37(32,33)23-8-6-21(7-9-23)27(28,29)30)11-13-35-26(20)25(15-19)36-22-10-12-34-17-22/h2-9,14-15,22H,10-13,16-17H2,1H3
• InChIKey: UEYOHGKLBAQEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 5.203956
• LogD (pH = 7.4): 5.203956
• Log P: 5.203956
• 摩尔折射率: 133.3405 cm^3
• 极化性: 52.37023 Å^3
• 极化表面积: 65.07 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: 6
• 质子供体: 0
• Log P: 5.89
• LOG S: -4.48
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4