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

• ChemBase编号: 655660
• 分子式: C21H21NO2S2
• 平均质量: 383.52694
• 单一同位素质量: 383.10137092
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C21H21NO2S2/c1-25-18-6-4-15(5-7-18)13-22-8-9-24-21-17(14-22)11-16(12-19(21)23)20-3-2-10-26-20/h2-7,10-12,23H,8-9,13-14H2,1H3
• InChIKey: GINKBBONROKCMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.877425
• LogD (pH = 7.4): 4.9838104
• Log P: 5.0589447
• 摩尔折射率: 110.4734 cm^3
• 极化性: 43.86778 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 5.2
• LOG S: -5.03
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3