methyl 1-{[4-(3-phenoxypropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 353423
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H32N2O5/c1-31-26(30)21-9-12-27(13-10-21)18-20-7-8-24-22(17-20)19-28(14-16-33-24)25(29)11-15-32-23-5-3-2-4-6-23/h2-8,17,21H,9-16,18-19H2,1H3
• InChIKey: HAOIQUZETPLJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44029653
• LogD (pH = 7.4): 2.1732714
• Log P: 2.7266586
• 摩尔折射率: 125.7213 cm^3
• 极化性: 49.096302 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.52
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7