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

• ChemBase编号: 855393
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1O)OC)c1ccc(cc1)C
• InChI: InChI=1S/C25H27NO4/c1-17-4-6-18(7-5-17)20-12-21-16-26(10-11-30-25(21)24(13-20)29-3)15-19-8-9-22(28-2)14-23(19)27/h4-9,12-14,27H,10-11,15-16H2,1-3H3
• InChIKey: CAJFXOXZFBIQFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.807866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5942986
• LogD (pH = 7.4): 4.2794075
• Log P: 4.5313396
• 摩尔折射率: 118.7922 cm^3
• 极化性: 47.13197 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.26
• LOG S: -4.51
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3