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

• ChemBase编号: 323147
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C28H36N2O4/c1-20(2)16-21-4-7-23(8-5-21)27(31)30-14-15-34-26-9-6-22(17-25(26)19-30)18-29-12-10-24(11-13-29)28(32)33-3/h4-9,17,20,24H,10-16,18-19H2,1-3H3
• InChIKey: QXAZPTHGHDXWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(2-methylpropyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(2-methylpropyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-{[4-(4-isobutylbenzoyl)-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): 2.2301521
• LogD (pH = 7.4): 3.9631226
• Log P: 4.5164943
• 摩尔折射率: 134.5221 cm^3
• 极化性: 51.800995 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5