(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 5144
• 分子式: C21H22O4
• 平均质量: 338.39698
• 单一同位素质量: 338.15180918
• SMILES: c1c(ccc(c1)O)/C=C/C(=O)c1c(O)cc(OC)c(c1)CC=C(C)C
• Canonical SMILES: COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
• InChIKey: ZUGCRBMNFSAUOC-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; bavachalcone
• 别名: (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one; 4'-O-Methylbroussochalcone B

登记号

• CAS号: 20784-60-5
• PubChem SID: 99443971; 160968574
• PubChem CID: 5321765

理论计算性质

JChem

• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 7.068483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4926023
• LogD (pH = 7.4): 5.0067425
• Log P: 5.5040903
• 摩尔折射率: 101.5448 cm^3
• 极化性: 38.02248 Å^3

ALOGPS 2.1

• 溶解度: 3.22e-03 g/l
• Log P: 4.49
• LOG S: -5.02

分子性质

理化性质

• 外观: Yellow powder

详细说明

DrugBank - DB07500

Drug information: experimental