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

• ChemBase编号: 489949
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H19ClN2O4/c1-2-17-11-18(23-28-17)21(26)24-6-7-27-20-15(12-24)8-14(10-19(20)25)13-4-3-5-16(22)9-13/h3-5,8-11,25H,2,6-7,12H2,1H3
• InChIKey: OGBHNNBGUARAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.086668
• LogD (pH = 7.4): 4.084228
• Log P: 4.0866995
• 摩尔折射率: 106.7022 cm^3
• 极化性: 41.24542 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.86
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3