5-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)-2-methoxyphenol

• ChemBase编号: 351928
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C24H31NO4/c1-28-23-9-7-17(13-21(23)26)15-25-11-12-29-22-10-8-19(14-20(22)16-25)24(27)18-5-3-2-4-6-18/h7-10,13-14,18,24,26-27H,2-6,11-12,15-16H2,1H3
• InChIKey: GCGYZPXAOSYULX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1030633
• LogD (pH = 7.4): 4.1867523
• Log P: 4.2553835
• 摩尔折射率: 114.3827 cm^3
• 极化性: 44.653618 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 4.3
• LOG S: -3.7
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4