2-(4-acetylphenoxy)-1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 474434
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H31N3O5/c1-19(30)22-4-6-24(7-5-22)34-18-26(32)29-13-14-33-25-8-3-21(15-23(25)17-29)16-27-9-11-28(12-10-27)20(2)31/h3-8,15H,9-14,16-18H2,1-2H3
• InChIKey: NZUOZCBKAYDCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 1-(4-{2-[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073929
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25653777
• LogD (pH = 7.4): 0.8342636
• Log P: 0.9023025
• 摩尔折射率: 128.595 cm^3
• 极化性: 49.599087 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.8
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6