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

• ChemBase编号: 409516
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-32-26(31)21-10-12-28(13-11-21)17-19-6-8-24-22(16-19)18-29(14-15-33-24)25(30)9-7-20-4-2-3-5-23(20)27/h2-6,8,16,21H,7,9-15,17-18H2,1H3
• InChIKey: WQSOZNVJAGOUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-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): 1.5693333
• LogD (pH = 7.4): 3.3023083
• Log P: 3.8556952
• 摩尔折射率: 129.1875 cm^3
• 极化性: 50.286636 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: 3.27
• LOG S: -4.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6