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

• ChemBase编号: 508800
• 分子式: C17H17F2NO
• 平均质量: 289.3197864
• 单一同位素质量: 289.12782061
• SMILES: N1(Cc2c(c(F)ccc2)F)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c(O1)cccc2)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H17F2NO/c1-12-9-20(10-13-5-2-3-8-16(13)21-12)11-14-6-4-7-15(18)17(14)19/h2-8,12H,9-11H2,1H3
• InChIKey: WAVLZDAFSJXNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-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): 2.9036355
• LogD (pH = 7.4): 3.9513912
• Log P: 4.0118985
• 摩尔折射率: 78.5591 cm^3
• 极化性: 29.909698 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: 4.46
• LOG S: -3.17
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2