N-[(2,3-difluorophenyl)methyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 476620
• 分子式: C25H24F2N2O3
• 平均质量: 438.4664664
• 单一同位素质量: 438.17549908
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1c(c(F)ccc1)F)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCc2cccc(c2F)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H24F2N2O3/c1-31-22-12-5-3-9-19(22)23-15-29(14-18-7-2-4-11-21(18)32-23)16-24(30)28-13-17-8-6-10-20(26)25(17)27/h2-12,23H,13-16H2,1H3,(H,28,30)
• InChIKey: SKJRQVCPRJUNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.164399
• LogD (pH = 7.4): 4.0750427
• Log P: 4.116609
• 摩尔折射率: 117.6898 cm^3
• 极化性: 45.081657 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5