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

• ChemBase编号: 736665
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccc2)CC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C24H25N3O2/c1-16-22-9-6-12-26(22)13-14-27(16)15-21-17(2)29-24(25-21)20-10-11-23(28-3)19-8-5-4-7-18(19)20/h4-12,16H,13-15H2,1-3H3
• InChIKey: BDCAXJSUCWASML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxynaphthalen-1-yl)-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-methoxynaphthalen-1-yl)-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-1-naphthyl)-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): 3.0621128
• LogD (pH = 7.4): 4.1242943
• Log P: 4.1872272
• 摩尔折射率: 124.548 cm^3
• 极化性: 45.645138 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: 4.59
• LOG S: -4.77
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 3