4-[(2,4-difluorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 492640
• 分子式: C17H17F2NO
• 平均质量: 289.3197864
• 单一同位素质量: 289.12782061
• SMILES: N1(Cc2c(cc(cc2)F)F)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2ccc(cc2F)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H17F2NO/c1-12-9-20(10-13-6-7-15(18)8-16(13)19)11-14-4-2-3-5-17(14)21-12/h2-8,12H,9-11H2,1H3
• InChIKey: PXPGCXJEVVXRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8955004
• LogD (pH = 7.4): 3.9502304
• Log P: 4.0118985
• 摩尔折射率: 78.5591 cm^3
• 极化性: 29.911854 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.2
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2