4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 734194
• 分子式: C34H39NO5
• 平均质量: 541.67716
• 单一同位素质量: 541.28282335
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C34H39NO5/c1-24-7-3-4-8-30(24)26-19-27-21-35(16-18-39-32(27)31(20-26)40-23-25-13-17-38-22-25)33(36)34(14-5-6-15-34)28-9-11-29(37-2)12-10-28/h3-4,7-12,19-20,25H,5-6,13-18,21-23H2,1-2H3
• InChIKey: DUQMOUYHIDLAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.0351715
• LogD (pH = 7.4): 6.0351715
• Log P: 6.0351715
• 摩尔折射率: 156.2608 cm^3
• 极化性: 62.004177 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.68
• LOG S: -6.23
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6