2-(4-methoxy-3,5-dimethylbenzoyl)-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 711257
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H22N2O2/c1-12-10-15(11-13(2)17(12)22-4)18(21)20-9-8-19-7-5-6-16(19)14(20)3/h5-7,10-11,14H,8-9H2,1-4H3
• InChIKey: VRMZKSZBOIFAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylbenzoyl)-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 2-(4-methoxy-3,5-dimethylbenzoyl)-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 2-(4-methoxy-3,5-dimethylbenzoyl)-1-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): 3.3334942
• LogD (pH = 7.4): 3.3334942
• Log P: 3.3334942
• 摩尔折射率: 88.0708 cm^3
• 极化性: 33.14041 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.74
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 2