7-(2-methylphenyl)-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 426896
• 分子式: C21H19NO3S
• 平均质量: 365.44546
• 单一同位素质量: 365.10856447
• SMILES: N1(C(=O)c2sccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1cccs1
• InChI: InChI=1S/C21H19NO3S/c1-14-5-2-3-6-17(14)15-11-16-13-22(21(24)19-7-4-10-26-19)8-9-25-20(16)18(23)12-15/h2-7,10-12,23H,8-9,13H2,1H3
• InChIKey: PEUQRKHFEWXDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.436447
• LogD (pH = 7.4): 4.434027
• Log P: 4.436478
• 摩尔折射率: 103.0848 cm^3
• 极化性: 40.19919 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2