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

• ChemBase编号: 316051
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O3/c1-18(29)27-10-8-26(9-11-27)16-19-6-7-23-21(14-19)17-28(12-13-31-23)24(30)15-20-4-2-3-5-22(20)25/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: OUTZTNYVJWXUTQ-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-chlorophenyl)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-chlorophenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2-chlorophenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1072935
• LogD (pH = 7.4): 2.1980968
• Log P: 2.266136
• 摩尔折射率: 121.7568 cm^3
• 极化性: 47.046436 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4