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

• ChemBase编号: 313506
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C23H25NO3S/c1-15-10-21(26-3)16(2)9-18(15)13-24-6-7-27-23-19(14-24)11-17(12-20(23)25)22-5-4-8-28-22/h4-5,8-12,25H,6-7,13-14H2,1-3H3
• InChIKey: FAZGMECYPXIZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.519881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6319463
• LogD (pH = 7.4): 5.097035
• Log P: 5.299899
• 摩尔折射率: 114.2601 cm^3
• 极化性: 45.019775 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.51
• LOG S: -5.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3