6-(2-chlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 853767
• 分子式: C20H21ClN4O4
• 平均质量: 416.85814
• 单一同位素质量: 416.12513285
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCC(O)COC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(COC)O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O4/c1-3-8-25-17(14-6-4-5-7-15(14)21)11-24-10-16(23-18(24)20(25)28)19(27)22-9-13(26)12-29-2/h3-7,10-11,13,26H,1,8-9,12H2,2H3,(H,22,27)
• InChIKey: GERHMJPKYJPIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.68675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3567843
• LogD (pH = 7.4): 1.3567841
• Log P: 1.3567843
• 摩尔折射率: 109.9268 cm^3
• 极化性: 41.19375 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.66
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 8