N-(1,2-oxazol-3-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 536375
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCc1nocc1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ccon1)c1cccs1
• InChI: InChI=1S/C18H15N5O3S/c1-2-6-23-14(15-4-3-8-27-15)11-22-10-13(20-16(22)18(23)25)17(24)19-9-12-5-7-26-21-12/h2-5,7-8,10-11H,1,6,9H2,(H,19,24)
• InChIKey: KHIQPWYUMGEFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-8-oxo-7-(prop-2-en-1-yl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-(isoxazol-3-ylmethyl)-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5134218
• LogD (pH = 7.4): 1.5134217
• Log P: 1.5134219
• 摩尔折射率: 100.5383 cm^3
• 极化性: 36.74144 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.95
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6