4-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 524918
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O3/c1-14-5-3-4-6-19(14)16-10-17-12-23(13-18-9-15(2)22-26-18)7-8-25-21(17)20(24)11-16/h3-6,9-11,24H,7-8,12-13H2,1-2H3
• InChIKey: UZLCXICRQGDMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-methylisoxazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.593027
• LogD (pH = 7.4): 3.5347838
• Log P: 3.5829177
• 摩尔折射率: 101.7768 cm^3
• 极化性: 39.819576 Å^3
• 极化表面积: 58.73 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: 2.63
• LOG S: -2.99
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3