3-(dimethyl-1,2-oxazol-4-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 505400
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCc1c(onc1C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O2/c1-4-15-16-6-5-9-19(16)10-11-20(15)17(21)8-7-14-12(2)18-22-13(14)3/h5-6,9,15H,4,7-8,10-11H2,1-3H3
• InChIKey: AEQCEGKQIRDCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.107002
• LogD (pH = 7.4): 2.1070554
• Log P: 2.1070561
• 摩尔折射率: 85.8848 cm^3
• 极化性: 32.35162 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.24
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4