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

• ChemBase编号: 823594
• 分子式: C17H16ClNO4
• 平均质量: 333.76624
• 单一同位素质量: 333.07678568
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClNO4/c18-14-3-1-2-11(7-14)12-6-13-9-19(10-16(21)22)4-5-23-17(13)15(20)8-12/h1-3,6-8,20H,4-5,9-10H2,(H,21,22)
• InChIKey: AKMYJHMLWUPCSN-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]acetic acid
• IUPAC传统名: [7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic acid
• 别名: [7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1545625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29907125
• LogD (pH = 7.4): 0.18436804
• Log P: 0.3002729
• 摩尔折射率: 87.1014 cm^3
• 极化性: 34.930416 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.81
• LOG S: -6.1
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3