13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

• ChemBase编号: 5968
• 分子式: C17H19ClO5
• 平均质量: 338.78276
• 单一同位素质量: 338.09210139
• SMILES: C1(=O)c2c(cc(c(c2CC(=O)CCCC/C=C/CCO1)Cl)O)O
• Canonical SMILES: O=C1CCCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
• InChI: InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
• InChIKey: YUZYDHRGGDTZLG-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione
• IUPAC传统名: 13-chloro-14,16-dihydroxy-4,7,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione
• 别名: (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE

登记号

• PubChem SID: 99444817; 160969393
• PubChem CID: 24916788

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): 4.466294
• LogD (pH = 7.4): 3.9592466
• Log P: 4.4789352
• 摩尔折射率: 88.7255 cm^3
• 极化性: 33.58575 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: 3.79
• LOG S: -3.37
• 溶解度: 1.44e-01 g/l

详细说明

DrugBank - DB08346

Drug information: experimental