methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate

• ChemBase编号: 5851
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: o1c(=O)c(c(cc1CCC/C=C/NC(=O)OC)O)C(=O)/C(=C/C=C(/CCCC)\C)/C
• Canonical SMILES: CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)CCC/C=C/NC(=O)OC)\C)/C
• InChI: InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
• InChIKey: QBIHIGNYQFSBGW-NOTXRLOZSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
• IUPAC传统名: methyl N-[(1E)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl}pent-1-en-1-yl]carbamate
• 别名: Myxopyronin B

登记号

• PubChem SID: 99444697; 160969278
• PubChem CID: 54699009; 11292977

理论计算性质

JChem

• Acid pKa: 2.7506757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1880622
• LogD (pH = 7.4): 1.373783
• Log P: 4.8714967
• 摩尔折射率: 119.5879 cm^3
• 极化性: 44.528645 Å^3
• 极化表面积: 101.93 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: 3.9
• LOG S: -5.23
• 溶解度: 2.45e-03 g/l

详细说明

DrugBank - DB08226

Drug information: experimental