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

• ChemBase编号: 480105
• 分子式: C28H26F3NO4
• 平均质量: 497.5055496
• 单一同位素质量: 497.18139298
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C28H26F3NO4/c1-18-4-2-3-5-24(18)20-14-21-16-32(27(33)19-6-8-22(9-7-19)28(29,30)31)11-13-35-26(21)25(15-20)36-23-10-12-34-17-23/h2-9,14-15,23H,10-13,16-17H2,1H3
• InChIKey: KGCTYISMFQAIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4485655
• LogD (pH = 7.4): 5.4485655
• Log P: 5.4485655
• 摩尔折射率: 130.261 cm^3
• 极化性: 49.885056 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.73
• LOG S: -6.81
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4