4-methoxy-2-{[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 378092
• 分子式: C28H31NO5
• 平均质量: 461.54944
• 单一同位素质量: 461.2202231
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C)O
• InChI: InChI=1S/C28H31NO5/c1-19-5-3-4-6-25(19)20-13-22-17-29(16-21-14-23(31-2)7-8-26(21)30)10-12-33-28(22)27(15-20)34-24-9-11-32-18-24/h3-8,13-15,24,30H,9-12,16-18H2,1-2H3
• InChIKey: ZBBNYTMURYAMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-methoxy-2-{[7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.181845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5076447
• LogD (pH = 7.4): 4.2153416
• Log P: 4.5074825
• 摩尔折射率: 132.4023 cm^3
• 极化性: 52.601364 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.51
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5