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

• ChemBase编号: 348325
• 分子式: C25H24F2N2O2
• 平均质量: 422.4670664
• 单一同位素质量: 422.18058446
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)Cc1cc(cc(c1)F)F)c1ccccc1
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H24F2N2O2/c26-21-12-18(13-22(27)15-21)14-25(30)28-10-11-29-16-20-8-4-5-9-23(20)31-24(17-29)19-6-2-1-3-7-19/h1-9,12-13,15,24H,10-11,14,16-17H2,(H,28,30)
• InChIKey: IJSLUMKMQTXKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.467581
• LogD (pH = 7.4): 4.1259747
• Log P: 4.511293
• 摩尔折射率: 115.926 cm^3
• 极化性: 44.389053 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6