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

• ChemBase编号: 460732
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1ccccc1OC)O
• InChI: InChI=1S/C25H27NO5/c1-28-20-8-9-22(27)18(13-20)15-26-10-11-31-25-19(16-26)12-17(14-24(25)30-3)21-6-4-5-7-23(21)29-2/h4-9,12-14,27H,10-11,15-16H2,1-3H3
• InChIKey: BQQMQQWCQGWDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.175234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.004642
• LogD (pH = 7.4): 3.693453
• Log P: 3.9623988
• 摩尔折射率: 120.2142 cm^3
• 极化性: 47.86829 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: 4.13
• LOG S: -3.98
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3