1-phenyl-2-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethane-1,2-dione

• ChemBase编号: 565441
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H30N4O3/c33-27(23-6-2-1-3-7-23)28(34)32-16-17-35-26-10-9-22(18-24(26)20-32)19-30-12-14-31(15-13-30)21-25-8-4-5-11-29-25/h1-11,18H,12-17,19-21H2
• InChIKey: ZQPAKODFJIIJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-[7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3774835
• LogD (pH = 7.4): 2.7541053
• Log P: 2.902963
• 摩尔折射率: 135.5044 cm^3
• 极化性: 52.394676 Å^3
• 极化表面积: 65.98 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: 2.94
• LOG S: -2.03
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6