2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 759526
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(c2n(ccc2)CC1)CC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H20N2O3/c1-3-13-14-5-4-6-17(14)7-8-18(13)10-12-9-15(19)16(20-2)11-21-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3
• InChIKey: KRXLDONHBWBXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4874972
• LogD (pH = 7.4): 2.0230095
• Log P: 2.0366988
• 摩尔折射率: 82.8631 cm^3
• 极化性: 31.096348 Å^3
• 极化表面积: 43.7 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: 2.93
• LOG S: -2.8
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4