3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole

• ChemBase编号: 433065
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2noc(c2)COc2c(cccc2C)C)C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C22H25N3O3/c1-14-6-5-7-15(2)21(14)27-13-18-12-19(23-28-18)22(26)25-11-10-24-16(3)8-9-20(24)17(25)4/h5-9,12,17H,10-11,13H2,1-4H3
• InChIKey: DOPYHEBWNVOHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole
• 别名: 2-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9279256
• LogD (pH = 7.4): 3.9279256
• Log P: 3.9279256
• 摩尔折射率: 108.7806 cm^3
• 极化性: 40.498703 Å^3
• 极化表面积: 60.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.94
• 极化表面积: 60.5 Å^2