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

• ChemBase编号: 646412
• 分子式: C24H23F2NO2
• 平均质量: 395.4417264
• 单一同位素质量: 395.16968542
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1ccccc1C
• InChI: InChI=1S/C24H23F2NO2/c1-16-5-3-4-6-20(16)18-12-19-15-27(9-10-29-24(19)23(13-18)28-2)14-17-7-8-21(25)22(26)11-17/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: OJVZLPWYRQIRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-difluorophenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-difluorophenyl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-difluorobenzyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• LogD (pH = 7.4): 5.557725
• Log P: 5.598299
• 摩尔折射率: 110.7809 cm^3
• 极化性: 43.27356 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.655799

Provided by Chembridge

• Log P: 5.74
• LOG S: -5.3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0