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

• ChemBase编号: 320368
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H20N2O4/c1-13-5-3-4-6-17(13)15-10-16-12-23(7-8-26-20(16)19(24)11-15)21(25)18-9-14(2)27-22-18/h3-6,9-11,24H,7-8,12H2,1-2H3
• InChIKey: QRPDUPWTLMCJFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4735227
• LogD (pH = 7.4): 3.4711027
• Log P: 3.4735537
• 摩尔折射率: 102.4146 cm^3
• 极化性: 39.288036 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2