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

• ChemBase编号: 533131
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)(CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-20(30)28-13-11-27(12-14-28)18-21-7-8-24-22(17-21)19-29(15-16-32-24)25(31)26(9-10-26)23-5-3-2-4-6-23/h2-8,17H,9-16,18-19H2,1H3
• InChIKey: RLJHCKBYZUXLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-phenylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-phenylcyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(1-phenylcyclopropyl)carbonyl]-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): 1.138524
• LogD (pH = 7.4): 2.2293267
• Log P: 2.297366
• 摩尔折射率: 124.2253 cm^3
• 极化性: 48.1271 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: 3.75
• LOG S: -1.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4