4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 736221
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C23H23NO3S/c1-2-10-26-21-7-4-3-6-17(21)15-24-9-11-27-23-19(16-24)13-18(14-20(23)25)22-8-5-12-28-22/h2-8,12-14,25H,1,9-11,15-16H2
• InChIKey: ZCQRCHAHMJBZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[2-(allyloxy)benzyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8400877
• LogD (pH = 7.4): 4.9319615
• Log P: 5.0043063
• 摩尔折射率: 113.3404 cm^3
• 极化性: 44.93879 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -4.42
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6