(2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 1959
• 分子式: C19H22O4
• 平均质量: 314.37558
• 单一同位素质量: 314.15180918
• SMILES: c12cc3c(cc1oc(=O)c(c2)C(C)(C)C=C)O[C@@H](C3)C(O)(C)C
• Canonical SMILES: C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C
• InChI: InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
• InChIKey: JCDLLLXYAICSQV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
• 别名: 6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One

登记号

• PubChem SID: 160965414; 46505661
• PubChem CID: 5287846

理论计算性质

JChem

• Acid pKa: 14.296805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3001597
• LogD (pH = 7.4): 3.3001597
• Log P: 3.3001597
• 摩尔折射率: 88.9678 cm^3
• 极化性: 34.357655 Å^3
• 极化表面积: 55.76 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: 3.54
• LOG S: -4.15
• 溶解度: 2.20e-02 g/l

详细说明

DrugBank - DB02205

Drug information: experimental