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

• ChemBase编号: 387813
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)C(n1ncnc1)C
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-14-5-3-4-6-18(14)16-9-17-11-24(7-8-28-20(17)19(26)10-16)21(27)15(2)25-13-22-12-23-25/h3-6,9-10,12-13,15,26H,7-8,11H2,1-2H3
• InChIKey: ODTFVXFLWXXIER-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)propan-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)propan-1-one
• 别名: 7-(2-methylphenyl)-4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.85

JChem

• 摩尔折射率: 117.5947 cm^3
• 极化性: 41.357124 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
• Acid pKa: 9.64426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6538792
• LogD (pH = 7.4): 2.6516485
• Log P: 2.6541016