ethyl 4-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

• ChemBase编号: 379193
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-27-23(26)24-14-12-20(13-15-24)25-16-19-10-6-7-11-21(19)28-22(17-25)18-8-4-3-5-9-18/h3-11,20,22H,2,12-17H2,1H3
• InChIKey: MCXWPUQFLYUMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8345222
• LogD (pH = 7.4): 3.360629
• Log P: 3.599486
• 摩尔折射率: 109.4722 cm^3
• 极化性: 42.818623 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2