7-(2-methylphenyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 561913
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nccs1)c1ccccc1C
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-2-3-5-17(14)15-10-16-12-22(13-19-21-6-9-25-19)7-8-24-20(16)18(23)11-15/h2-6,9-11,23H,7-8,12-13H2,1H3
• InChIKey: WLLXKRWHVMIJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4683156
• LogD (pH = 7.4): 3.8873205
• Log P: 3.89896
• 摩尔折射率: 100.4012 cm^3
• 极化性: 39.852642 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.645695
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.09
• LOG S: -4.25
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4