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

• ChemBase编号: 361983
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)C(Cc1cnccc1)C
• Canonical SMILES: CC(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C24H32N4O2/c1-19(14-21-4-3-7-25-16-21)28-12-13-30-24-6-5-22(15-23(24)18-28)17-26-8-10-27(11-9-26)20(2)29/h3-7,15-16,19H,8-14,17-18H2,1-2H3
• InChIKey: OHRRJNOXXMAAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[1-(pyridin-3-yl)propan-2-yl]-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-(pyridin-3-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[1-methyl-2-(3-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7903206
• LogD (pH = 7.4): 0.79483855
• Log P: 1.812894
• 摩尔折射率: 119.5884 cm^3
• 极化性: 46.362854 Å^3
• 极化表面积: 48.91 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: 2.0
• LOG S: -0.34
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5