4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 4249
• 分子式: C24H13Br2ClO4
• 平均质量: 560.61862
• 单一同位素质量: 557.88691058
• SMILES: Oc1c(Br)cc(cc1)C1(OC(=O)c2c3c(cccc13)c(Cl)cc2)c1cc(Br)c(O)cc1
• Canonical SMILES: Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O
• InChI: InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
• InChIKey: GFGZCXHXQCQRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

登记号

• PubChem SID: 160967681; 46505627
• PubChem CID: 5288329

理论计算性质

JChem

• Acid pKa: 7.7752657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.4820423
• LogD (pH = 7.4): 7.3194723
• Log P: 7.4843283
• 摩尔折射率: 127.5379 cm^3
• 极化性: 49.361652 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.9
• LOG S: -6.24
• 溶解度: 3.23e-04 g/l

详细说明

DrugBank - DB04696

Drug information: experimental