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

• ChemBase编号: 433815
• 分子式: C21H19F2NO2S
• 平均质量: 387.4428664
• 单一同位素质量: 387.11045629
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)F)c1cccs1
• InChI: InChI=1S/C21H19F2NO2S/c1-25-19-10-15(20-3-2-8-27-20)9-16-13-24(6-7-26-21(16)19)12-14-4-5-17(22)11-18(14)23/h2-5,8-11H,6-7,12-13H2,1H3
• InChIKey: WOJPAEGNYVOBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.220501
• LogD (pH = 7.4): 4.8439064
• Log P: 4.8620257
• 摩尔折射率: 102.6296 cm^3
• 极化性: 40.18421 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.48
• LOG S: -4.98
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3