2-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 666988
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1Cc2c(C1)cccc2)c1cc(oc1C)C
• InChI: InChI=1S/C24H22N4O3/c1-4-9-28-21(19-10-15(2)31-16(19)3)14-26-13-20(25-22(26)24(28)30)23(29)27-11-17-7-5-6-8-18(17)12-27/h4-8,10,13-14H,1,9,11-12H2,2-3H3
• InChIKey: LJRVMABGDYOBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(1,3-dihydroisoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-6-(2,5-dimethyl-3-furyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6687946
• LogD (pH = 7.4): 2.6687949
• Log P: 2.6687949
• 摩尔折射率: 118.9927 cm^3
• 极化性: 43.50837 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.39
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4