2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one

• ChemBase编号: 3891
• 分子式: C22H19ClO3
• 平均质量: 366.83746
• 单一同位素质量: 366.10227215
• SMILES: O=C1/C(=C\2/CCC(CC2)c2ccc(Cl)cc2)/C(=C(O)c2ccccc12)O
• Canonical SMILES: Clc1ccc(cc1)C1CC/C(=C/2\C(=C(O)c3c(C2=O)cccc3)O)/CC1
• InChI: InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-
• InChIKey: HKIDMHSZRQSXJE-CYVLTUHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one
• IUPAC传统名: 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
• 别名: 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

登记号

• PubChem SID: 46505520; 160967327
• PubChem CID: 5287621

理论计算性质

JChem

• Acid pKa: 7.3671937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.547807
• LogD (pH = 7.4): 4.2361126
• Log P: 4.553661
• 摩尔折射率: 105.0105 cm^3
• 极化性: 39.5299 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.14
• LOG S: -5.21
• 溶解度: 2.27e-03 g/l

详细说明

DrugBank - DB04281

Drug information: experimental