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

• ChemBase编号: 579069
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1Cc2cc(C(C3CCCCC3)O)ccc2OCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O)OC
• InChI: InChI=1S/C26H35NO5/c1-29-23-15-25(31-3)24(30-2)14-21(23)17-27-11-12-32-22-10-9-19(13-20(22)16-27)26(28)18-7-5-4-6-8-18/h9-10,13-15,18,26,28H,4-8,11-12,16-17H2,1-3H3
• InChIKey: UZFLQDBKHBFGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.242323
• LogD (pH = 7.4): 4.1967225
• Log P: 4.243606
• 摩尔折射率: 125.3282 cm^3
• 极化性: 49.083454 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.86
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 4