4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 488490
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H26N2O3/c1-16-10-23(28-3)17(2)9-20(16)14-26-7-8-29-24-21(15-26)11-19(12-22(24)27)18-5-4-6-25-13-18/h4-6,9-13,27H,7-8,14-15H2,1-3H3
• InChIKey: LTPCOWUQAMZYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(4-methoxy-2,5-dimethylbenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.606011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.441219
• LogD (pH = 7.4): 4.035121
• Log P: 4.3050785
• 摩尔折射率: 115.2133 cm^3
• 极化性: 45.48734 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.37
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3