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

• ChemBase编号: 385824
• 分子式: C24H28ClN3O4
• 平均质量: 457.94982
• 单一同位素质量: 457.17683407
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)COc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O4/c1-18(29)27-10-8-26(9-11-27)15-19-6-7-22-20(14-19)16-28(12-13-31-22)24(30)17-32-23-5-3-2-4-21(23)25/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: AZWLVPMTVOTTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.518347
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7898594
• LogD (pH = 7.4): 1.8806608
• Log P: 1.9486996
• 摩尔折射率: 122.997 cm^3
• 极化性: 47.760433 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5