(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile

• ChemBase编号: 4688
• 分子式: C17H15IN2O2
• 平均质量: 406.21767
• 单一同位素质量: 406.01782573
• SMILES: O(c1c(I)c(=O)[nH]c(C)c1CC)c1cccc(c1)/C=C/C#N
• Canonical SMILES: N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I
• InChI: InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
• InChIKey: XMFUXIRAVPMVRS-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile
• IUPAC传统名: (2E)-3-{3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl}prop-2-enenitrile
• 别名: (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE

登记号

• PubChem SID: 160968120; 99443506
• PubChem CID: 5459348

理论计算性质

JChem

• Acid pKa: 10.344249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6848395
• LogD (pH = 7.4): 3.6844077
• Log P: 3.684845
• 摩尔折射率: 98.2298 cm^3
• 极化性: 35.882076 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.97
• LOG S: -4.37
• 溶解度: 1.74e-02 g/l

详细说明

DrugBank - DB07035

Drug information: experimental