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

• ChemBase编号: 756708
• 分子式: C19H18ClNO5
• 平均质量: 375.80292
• 单一同位素质量: 375.08735036
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(=O)O)C1
• Canonical SMILES: OC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClNO5/c20-15-3-1-2-12(9-15)13-8-14-11-21(17(23)4-5-18(24)25)6-7-26-19(14)16(22)10-13/h1-3,8-10,22H,4-7,11H2,(H,24,25)
• InChIKey: DQRGEYIPXDOIGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8900893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9696275
• LogD (pH = 7.4): -0.6362464
• Log P: 2.5849082
• 摩尔折射率: 96.1813 cm^3
• 极化性: 38.318554 Å^3
• 极化表面积: 87.07 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: 3.39
• LOG S: -4.83
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4