ethyl 4-{[4-(2,3-dihydro-1-benzofuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 439405
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C26H31N3O5/c1-2-32-26(31)28-11-9-27(10-12-28)17-19-7-8-22-21(15-19)18-29(13-14-33-22)25(30)24-16-20-5-3-4-6-23(20)34-24/h3-8,15,24H,2,9-14,16-18H2,1H3
• InChIKey: IWBMDSLSPFONBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631584
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5975637
• LogD (pH = 7.4): 2.5286276
• Log P: 2.572599
• 摩尔折射率: 127.6193 cm^3
• 极化性: 49.51097 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.6
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3