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

• ChemBase编号: 476385
• 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(C2)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2NO3/c1-28-21-5-3-4-16(11-21)18-10-19-15-27(8-9-30-24(19)23(12-18)29-2)14-17-6-7-20(25)13-22(17)26/h3-7,10-13H,8-9,14-15H2,1-2H3
• InChIKey: ZZUJBOFNDFRONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-difluorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-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): 4.1449904
• LogD (pH = 7.4): 4.900364
• Log P: 4.927206
• 摩尔折射率: 112.2029 cm^3
• 极化性: 44.031757 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: -4.64
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3