4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 521980
• 分子式: C24H23F2NO3
• 平均质量: 411.4411264
• 单一同位素质量: 411.16460004
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1cccc(c1)OC
• InChI: InChI=1S/C24H23F2NO3/c1-28-19-6-3-5-16(12-19)17-11-18-14-27(9-10-30-24(18)23(13-17)29-2)15-20-21(25)7-4-8-22(20)26/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: DKQSHGUSBROTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-difluorobenzyl)-9-methoxy-7-(3-methoxyphenyl)-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): 4.283871
• LogD (pH = 7.4): 4.9089913
• Log P: 4.927206
• 摩尔折射率: 112.2029 cm^3
• 极化性: 44.03161 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -4.46
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3