4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 468321
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H24N2O4/c1-4-19-21(15(3)29-24-19)23(27)25-9-10-28-22-18(13-25)11-17(12-20(22)26)16-7-5-14(2)6-8-16/h5-8,11-12,26H,4,9-10,13H2,1-3H3
• InChIKey: SPZOUAZHPZXFKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9195719
• LogD (pH = 7.4): 3.9171946
• Log P: 3.9196093
• 摩尔折射率: 112.005 cm^3
• 极化性: 42.88585 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.6507

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.11
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3