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

• ChemBase编号: 492415
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO4/c19-15-3-1-2-12(9-15)13-8-14-11-20(5-4-17(22)23)6-7-24-18(14)16(21)10-13/h1-3,8-10,21H,4-7,11H2,(H,22,23)
• InChIKey: PUSFDZUIMSCKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1400213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53506726
• LogD (pH = 7.4): 0.406211
• Log P: 0.53307194
• 摩尔折射率: 91.8008 cm^3
• 极化性: 36.76941 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.83
• LOG S: -6.22
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4