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

• ChemBase编号: 594426
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)Cn2c(ncc2)C)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cn1ccnc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-3-4-6-19(15)17-11-18-13-25(9-10-28-22(18)20(26)12-17)21(27)14-24-8-7-23-16(24)2/h3-8,11-12,26H,9-10,13-14H2,1-2H3
• InChIKey: XSTKTKSJEUFKKL-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-(2-methyl-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-(2-methylimidazol-1-yl)ethanone
• 别名: 4-[(2-methyl-1H-imidazol-1-yl)acetyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.568906
• LogD (pH = 7.4): 2.3514264
• Log P: 2.5722678
• 摩尔折射率: 107.3155 cm^3
• 极化性: 42.17177 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3