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

• ChemBase编号: 614338
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H32N2O4/c1-35-30(34)26-13-15-31(16-14-26)20-22-7-12-28-27(19-22)21-32(17-18-36-28)29(33)25-10-8-24(9-11-25)23-5-3-2-4-6-23/h2-12,19,26H,13-18,20-21H2,1H3
• InChIKey: ZGJJMJSDTZOOCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1877997
• LogD (pH = 7.4): 3.9207702
• Log P: 4.474142
• 摩尔折射率: 140.8665 cm^3
• 极化性: 55.476418 Å^3
• 极化表面积: 59.08 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: 4.58
• LOG S: -5.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5