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

• ChemBase编号: 349967
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H35N3O4/c1-2-31-25(30)27-12-10-26(11-13-27)18-21-8-9-23-22(16-21)19-28(14-15-32-23)24(29)17-20-6-4-3-5-7-20/h6,8-9,16H,2-5,7,10-15,17-19H2,1H3
• InChIKey: DHPHIYSEIAZQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[2-(cyclohex-1-en-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[2-(cyclohex-1-en-1-yl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(1-cyclohexen-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7253373
• LogD (pH = 7.4): 2.6564033
• Log P: 2.7003746
• 摩尔折射率: 125.2296 cm^3
• 极化性: 48.198917 Å^3
• 极化表面积: 62.32 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: 3.95
• LOG S: -4.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4