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

• ChemBase编号: 862473
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC
• InChI: InChI=1S/C25H27NO5/c1-28-21-6-4-5-17(12-21)19-11-20-16-26(9-10-31-25(20)24(13-19)30-3)15-18-7-8-22(29-2)14-23(18)27/h4-8,11-14,27H,9-10,15-16H2,1-3H3
• InChIKey: CYJBRLQTNSYXKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9473091
• LogD (pH = 7.4): 3.6265836
• Log P: 3.8709683
• 摩尔折射率: 120.2142 cm^3
• 极化性: 47.866543 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: 4.69
• LOG S: -3.82
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3