3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one

• ChemBase编号: 6265
• 分子式: C19H17BrO3
• 平均质量: 373.24048
• 单一同位素质量: 372.0361064
• SMILES: c1(c(=O)oc2c(c1O)cccc2)[C@H](c1ccc(cc1)Br)C(C)C
• Canonical SMILES: CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C
• InChI: InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
• InChIKey: KGDWLSFLMSFPSU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
• IUPAC传统名: 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxychromen-2-one
• 别名: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE

登记号

• PubChem SID: 99445133; 160969690
• PubChem CID: 54693872; 448921

理论计算性质

JChem

• Acid pKa: 6.0005374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6720963
• LogD (pH = 7.4): 3.3905008
• Log P: 4.7910953
• 摩尔折射率: 93.815 cm^3
• 极化性: 35.983337 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -5.22
• 溶解度: 2.25e-03 g/l

详细说明

DrugBank - DB08662

Drug information: experimental