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

• ChemBase编号: 376354
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C21H25N3O/c1-4-19-20-9-6-10-23(20)11-12-24(19)14-18-16(3)25-21(22-18)17-8-5-7-15(2)13-17/h5-10,13,19H,4,11-12,14H2,1-3H3
• InChIKey: MHMMDCQSDWQJCB-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}methyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
• IUPAC传统名: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
• 别名: 1-ethyl-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): 3.0684285
• LogD (pH = 7.4): 4.2931356
• Log P: 4.3913655
• 摩尔折射率: 111.1998 cm^3
• 极化性: 39.198246 Å^3
• 极化表面积: 34.2 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.45
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3