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

• ChemBase编号: 500115
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-12-17(7-8-20(14)25-4)21-22-18(16(3)26-21)13-24-11-10-23-9-5-6-19(23)15(24)2/h5-9,12,15H,10-11,13H2,1-4H3
• InChIKey: HRDHBEFDEYUMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• 别名: 2-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-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): 2.6930835
• LogD (pH = 7.4): 3.6623394
• Log P: 3.711172
• 摩尔折射率: 113.139 cm^3
• 极化性: 39.853386 Å^3
• 极化表面积: 43.43 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.35
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 3