ethyl 4-({4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 504498
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N3O6/c1-2-32-26(31)28-9-7-27(8-10-28)16-20-4-5-22-21(13-20)17-29(11-12-33-22)25(30)15-19-3-6-23-24(14-19)35-18-34-23/h3-6,13-14H,2,7-12,15-18H2,1H3
• InChIKey: PLTJNSFBEUFWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(1,3-benzodioxol-5-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2863865
• LogD (pH = 7.4): 2.2174523
• Log P: 2.2614238
• 摩尔折射率: 129.0911 cm^3
• 极化性: 50.205288 Å^3
• 极化表面积: 80.78 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: 7
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.21
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 4