ethyl 4-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 387340
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C29H38N2O5/c1-3-34-29(32)30-11-8-25(9-12-30)31-13-15-35-28-24(18-31)16-23(26-7-5-4-6-21(26)2)17-27(28)36-20-22-10-14-33-19-22/h4-7,16-17,22,25H,3,8-15,18-20H2,1-2H3
• InChIKey: BRDQYENNBKFLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9598511
• LogD (pH = 7.4): 3.5451097
• Log P: 3.8369963
• 摩尔折射率: 140.4237 cm^3
• 极化性: 55.782867 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.88
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5