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

• ChemBase编号: 476783
• 分子式: C27H27F2NO3
• 平均质量: 451.5049864
• 单一同位素质量: 451.19590017
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C27H27F2NO3/c1-18-4-2-3-5-24(18)20-12-21-16-30(15-19-6-7-22(28)14-25(19)29)9-11-32-27(21)26(13-20)33-23-8-10-31-17-23/h2-7,12-14,23H,8-11,15-17H2,1H3
• InChIKey: SYAIHRORHCFLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-difluorobenzyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 4.705508
• LogD (pH = 7.4): 5.4718237
• Log P: 5.499525
• 摩尔折射率: 124.391 cm^3
• 极化性: 48.76447 Å^3
• 极化表面积: 30.93 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: 5.56
• LOG S: -5.29
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5