4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 497472
• 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(Cc1c(F)cccc1F)C2
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H27F2NO3/c1-18-5-2-3-6-22(18)19-13-20-15-30(16-23-24(28)7-4-8-25(23)29)10-12-32-27(20)26(14-19)33-21-9-11-31-17-21/h2-8,13-14,21H,9-12,15-17H2,1H3
• InChIKey: AGOCKVBHFQEWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-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): 4.845291
• LogD (pH = 7.4): 5.4807234
• Log P: 5.499525
• 摩尔折射率: 124.391 cm^3
• 极化性: 48.764317 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: -5.11
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5