(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienamide

• ChemBase编号: 4290
• 分子式: C25H33N3O3S2
• 平均质量: 487.67782
• 单一同位素质量: 487.19633393
• SMILES: CO[C@@H](/C=C/c1csc(n1)c1csc(n1)[C@@H](C)/C=C/C=C/C(C)C)[C@@H](C)/C(=C\C(=O)N)/OC
• Canonical SMILES: CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C
• InChI: InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1
• InChIKey: XKTFQMCPGMTBMD-FYHMSGCOSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienamide
• IUPAC传统名: @myxothiazol
• 别名: (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMIDE; Myxothiazol

登记号

• CAS号: 76706-55-3
• PubChem SID: 46507900; 160967722
• PubChem CID: 10972974

理论计算性质

JChem

• Acid pKa: 15.913215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9648523
• LogD (pH = 7.4): 4.9648876
• Log P: 4.964888
• 摩尔折射率: 149.9679 cm^3
• 极化性: 52.86929 Å^3
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.38
• LOG S: -5.51
• 溶解度: 1.49e-03 g/l

详细说明

DrugBank - DB04741

Drug information: experimental