2-ethyl-5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,3-oxazole

• ChemBase编号: 404902
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(nc(o1)CC)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H21N3O2/c1-4-12-13-7-6-8-18(13)9-10-19(12)16(20)15-11(3)17-14(5-2)21-15/h6-8,12H,4-5,9-10H2,1-3H3
• InChIKey: WGRISLUCWLOXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,3-oxazole
• IUPAC传统名: 2-ethyl-5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-1,3-oxazole
• 别名: 1-ethyl-2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 1.8037077
• LogD (pH = 7.4): 1.8037084
• Log P: 1.8037084
• 摩尔折射率: 80.2952 cm^3
• 极化性: 30.312313 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.67
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3