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

• ChemBase编号: 626344
• 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)Cn2nccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-15-5-2-3-6-18(15)16-11-17-13-23(9-10-27-21(17)19(25)12-16)20(26)14-24-8-4-7-22-24/h2-8,11-12,25H,9-10,13-14H2,1H3
• InChIKey: LJJUXNOTJHLEKP-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-pyrazol-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-(pyrazol-1-yl)ethanone
• 别名: 7-(2-methylphenyl)-4-(1H-pyrazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7717137
• LogD (pH = 7.4): 2.769405
• Log P: 2.771857
• 摩尔折射率: 113.9267 cm^3
• 极化性: 40.40099 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: 2.53
• LOG S: -4.01
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3