3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 729017
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c2c(oc1)CCCC2=O
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C18H20N2O3/c1-2-13-14-5-4-8-19(14)9-10-20(13)18(22)12-11-23-16-7-3-6-15(21)17(12)16/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3
• InChIKey: XJUHXSVETZPNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038121
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.199063
• LogD (pH = 7.4): 2.199063
• Log P: 2.199063
• 摩尔折射率: 86.8628 cm^3
• 极化性: 32.52002 Å^3
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.77
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2