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

• ChemBase编号: 521214
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)CC(C(=O)C)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(C(=O)C)C
• InChI: InChI=1S/C23H33N3O5/c1-4-30-23(29)25-9-7-24(8-10-25)15-19-5-6-21-20(14-19)16-26(11-12-31-21)22(28)13-17(2)18(3)27/h5-6,14,17H,4,7-13,15-16H2,1-3H3
• InChIKey: XAXZSOXXJZHORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.003344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5262874
• LogD (pH = 7.4): 1.4573535
• Log P: 1.501325
• 摩尔折射率: 117.6212 cm^3
• 极化性: 45.583256 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.8
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5