1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 566408
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-16-8-5-11-22(16)12-13-23(14)18(24)10-9-17-20-19(21-25-17)15-6-3-2-4-7-15/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: VKUDRKHGPPOZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 1-methyl-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9294019
• LogD (pH = 7.4): 2.9294019
• Log P: 2.9294019
• 摩尔折射率: 105.6302 cm^3
• 极化性: 36.38151 Å^3
• 极化表面积: 64.16 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: 4.16
• LOG S: -5.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4