4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 713202
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)c1c(onc1C)C
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H19N3O3S/c1-4-12-13-6-5-7-16(13)8-9-17(12)21(18,19)14-10(2)15-20-11(14)3/h5-7,12H,4,8-9H2,1-3H3
• InChIKey: DIULWUPLNCCCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl}-3,5-dimethyl-1,2-oxazole
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1-ethyl-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): 1.4377104
• LogD (pH = 7.4): 1.4377124
• Log P: 1.4377126
• 摩尔折射率: 80.3119 cm^3
• 极化性: 30.960014 Å^3
• 极化表面积: 68.34 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2