1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 680181
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)Cn2ncnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cn1cncn1
• InChI: InChI=1S/C20H20N4O3/c1-14-4-2-3-5-17(14)15-8-16-10-23(6-7-27-20(16)18(25)9-15)19(26)11-24-13-21-12-22-24/h2-5,8-9,12-13,25H,6-7,10-11H2,1H3
• InChIKey: GAWBQSONRALSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-(2-methylphenyl)-4-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0851018
• LogD (pH = 7.4): 2.082884
• Log P: 2.0853374
• 摩尔折射率: 113.1008 cm^3
• 极化性: 39.515747 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3