2-(3,4-difluorophenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 544924
• 分子式: C26H27F2N3O2
• 平均质量: 451.5082864
• 单一同位素质量: 451.20713356
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H27F2N3O2/c1-2-30(16-19-7-9-29-10-8-19)17-21-4-6-25-22(13-21)18-31(11-12-33-25)26(32)15-20-3-5-23(27)24(28)14-20/h3-10,13-14H,2,11-12,15-18H2,1H3
• InChIKey: NYBWEZBGJQZDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-difluorophenyl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: ({4-[(3,4-difluorophenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)ethyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9923914
• LogD (pH = 7.4): 2.7630115
• Log P: 3.7370899
• 摩尔折射率: 124.2678 cm^3
• 极化性: 47.177055 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6