2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,3-diol

• ChemBase编号: 549303
• 分子式: C18H20ClNO4
• 平均质量: 349.8087
• 单一同位素质量: 349.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(CO)CO
• Canonical SMILES: OCC(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)CO
• InChI: InChI=1S/C18H20ClNO4/c19-15-3-1-2-12(7-15)13-6-14-9-20(16(10-21)11-22)4-5-24-18(14)17(23)8-13/h1-3,6-8,16,21-23H,4-5,9-11H2
• InChIKey: WKURCVOTQFCFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,3-diol
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,3-diol
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 9.643282
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74621844
• LogD (pH = 7.4): 2.0767496
• Log P: 2.2127142
• 摩尔折射率: 93.2716 cm^3
• 极化性: 37.49513 Å^3
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4