12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione

• ChemBase编号: 5917
• 分子式: C16H17ClO5
• 平均质量: 324.75618
• 单一同位素质量: 324.07645132
• SMILES: C1(=O)OCC/C=C/CCCC(=O)Cc2c1c(cc(c2Cl)O)O
• Canonical SMILES: O=C1CCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
• InChI: InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
• InChIKey: AQKZYZQONWDDLS-HNQUOIGGSA-N

名称和登记号

名称

• IUPAC标准名: 12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione
• IUPAC传统名: 12-chloro-13,15-dihydroxy-3,4,7,8,9,11-hexahydro-2-benzoxacyclotridecine-1,10-dione
• 别名: (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

登记号

• PubChem SID: 99444764; 160969342
• PubChem CID: 11963552

理论计算性质

JChem

• Acid pKa: 7.0258923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.021725
• LogD (pH = 7.4): 3.5146778
• Log P: 4.0343666
• 摩尔折射率: 84.1245 cm^3
• 极化性: 31.756529 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.33
• LOG S: -3.42
• 溶解度: 1.22e-01 g/l

详细说明

DrugBank - DB08293

Drug information: experimental