N-[1-(furan-2-yl)ethyl]-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 574875
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NC(c1occc1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(c1ccco1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C23H22N4O4/c1-4-11-27-19(16-7-9-17(30-3)10-8-16)14-26-13-18(25-21(26)23(27)29)22(28)24-15(2)20-6-5-12-31-20/h4-10,12-15H,1,11H2,2-3H3,(H,24,28)
• InChIKey: XXILDOXHHVAVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-6-(4-methoxyphenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-[1-(2-furyl)ethyl]-6-(4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.818611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4736736
• LogD (pH = 7.4): 2.4736736
• Log P: 2.4736736
• 摩尔折射率: 116.0015 cm^3
• 极化性: 43.240776 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.85
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7