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

• ChemBase编号: 524261
• 分子式: C25H25F2NO4
• 平均质量: 441.4671064
• 单一同位素质量: 441.17516473
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H25F2NO4/c1-29-22-7-5-16(11-23(22)30-2)18-10-19-15-28(8-9-32-25(19)24(12-18)31-3)14-17-4-6-20(26)13-21(17)27/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: XBSWYPYDWOPGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9957871
• LogD (pH = 7.4): 4.7432957
• Log P: 4.769535
• 摩尔折射率: 118.6661 cm^3
• 极化性: 46.557323 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.28
• LOG S: -4.42
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3