1-ethyl-2-(5-methyl-1-benzofuran-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 409148
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc2c(o1)ccc(c2)C
• InChI: InChI=1S/C19H20N2O2/c1-3-15-16-5-4-8-20(16)9-10-21(15)19(22)18-12-14-11-13(2)6-7-17(14)23-18/h4-8,11-12,15H,3,9-10H2,1-2H3
• InChIKey: LKSINLAIBLIEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-(5-methyl-1-benzofuran-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 1-ethyl-2-(5-methyl-1-benzofuran-2-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 1-ethyl-2-[(5-methyl-1-benzofuran-2-yl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.579391
• LogD (pH = 7.4): 3.579391
• Log P: 3.579391
• 摩尔折射率: 89.809 cm^3
• 极化性: 35.094067 Å^3
• 极化表面积: 38.38 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 2