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

• ChemBase编号: 323622
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C25H33NO4/c1-28-23-10-6-9-20(25(23)29-2)16-26-13-14-30-22-12-11-19(15-21(22)17-26)24(27)18-7-4-3-5-8-18/h6,9-12,15,18,24,27H,3-5,7-8,13-14,16-17H2,1-2H3
• InChIKey: UBASGEABNKNPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl({4-[(2,3-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC传统名: cyclohexyl({4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl})methanol
• 别名: cyclohexyl[4-(2,3-dimethoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.133786
• LogD (pH = 7.4): 4.314316
• Log P: 4.4012775
• 摩尔折射率: 118.865 cm^3
• 极化性: 46.56897 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -3.91
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4