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

• ChemBase编号: 662492
• 分子式: C25H25F2NO4
• 平均质量: 441.4671064
• 单一同位素质量: 441.17516473
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H25F2NO4/c1-29-22-6-4-5-19(25(22)31-3)17-12-18-15-28(9-10-32-24(18)23(13-17)30-2)14-16-7-8-20(26)21(27)11-16/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: UIKCJHWGCKEPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-difluorophenyl)methyl]-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,4-difluorophenyl)methyl]-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-difluorobenzyl)-7-(2,3-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): 3.9064102
• LogD (pH = 7.4): 4.736342
• Log P: 4.769535
• 摩尔折射率: 118.6661 cm^3
• 极化性: 46.560555 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: 4.65
• LOG S: -4.71
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3