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

• ChemBase编号: 487946
• 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(Cc4cc(OCC)ccc4)CCOc3cc2)CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H33N3O3/c1-3-30-24-6-4-5-21(16-24)18-27-13-14-31-25-8-7-22(15-23(25)19-27)17-26-9-11-28(12-10-26)20(2)29/h4-8,15-16H,3,9-14,17-19H2,1-2H3
• InChIKey: DDKDDBSTNHADEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(3-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-[(3-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-(3-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): -0.14984867
• LogD (pH = 7.4): 2.2050493
• Log P: 2.5244668
• 摩尔折射率: 123.7833 cm^3
• 极化性: 48.011513 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