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

• ChemBase编号: 438997
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4ccc(cc4)OCC)CCOc3cc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H33N3O3/c1-3-30-24-7-4-21(5-8-24)17-27-14-15-31-25-9-6-22(16-23(25)19-27)18-26-10-12-28(13-11-26)20(2)29/h4-9,16H,3,10-15,17-19H2,1-2H3
• InChIKey: WUQBWVPANOMZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(4-ethoxybenzyl)-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): -0.16906738
• LogD (pH = 7.4): 2.196043
• Log P: 2.5244668
• 摩尔折射率: 123.7833 cm^3
• 极化性: 48.01148 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4