5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(3-methylphenyl)-1,3-oxazole

• ChemBase编号: 381796
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCn2c(C1C)ccc2)C
• InChI: InChI=1S/C20H23N3O/c1-14-6-4-7-17(12-14)20-21-18(16(3)24-20)13-23-11-10-22-9-5-8-19(22)15(23)2/h4-9,12,15H,10-11,13H2,1-3H3
• InChIKey: OIDKUOFXPQGIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(3-methylphenyl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-(3-methylphenyl)-1,3-oxazole
• 别名: 1-methyl-2-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-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): 2.8360403
• LogD (pH = 7.4): 3.8182483
• Log P: 3.8688433
• 摩尔折射率: 106.6758 cm^3
• 极化性: 37.352837 Å^3
• 极化表面积: 34.2 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.97
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3