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

• ChemBase编号: 524706
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)Cn2cncc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C21H21N3O3/c1-15-4-2-3-5-18(15)16-10-17-12-24(8-9-27-21(17)19(25)11-16)20(26)13-23-7-6-22-14-23/h2-7,10-11,14,25H,8-9,12-13H2,1H3
• InChIKey: FBHGIBLRUADEOF-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-imidazol-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-(imidazol-1-yl)ethanone
• 别名: 4-(1H-imidazol-1-ylacetyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.644774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.925362
• LogD (pH = 7.4): 2.3873758
• Log P: 2.449203
• 摩尔折射率: 102.8748 cm^3
• 极化性: 40.40675 Å^3
• 极化表面积: 67.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 67.59 Å^2