4-({4-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one

• ChemBase编号: 462559
• 分子式: C23H27F2N3O2
• 平均质量: 415.4761864
• 单一同位素质量: 415.20713356
• SMILES: N1(C(C(=O)NCC1)CC)Cc1cc2CN(Cc3cc(c(cc3)F)F)CCOc2cc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H27F2N3O2/c1-2-21-23(29)26-7-8-28(21)14-16-4-6-22-18(11-16)15-27(9-10-30-22)13-17-3-5-19(24)20(25)12-17/h3-6,11-12,21H,2,7-10,13-15H2,1H3,(H,26,29)
• InChIKey: HIINZXHUDAJKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one
• IUPAC传统名: 4-({4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one
• 别名: 4-{[4-(3,4-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.861954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7207253
• LogD (pH = 7.4): 3.27408
• Log P: 3.3511987
• 摩尔折射率: 112.5354 cm^3
• 极化性: 42.97918 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -1.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4