2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 766072
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(nc(c2c(cc(cc2)OC)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12-9-13(22-2)5-6-14(12)15-10-18-11-16(19-15)17(21)20-7-3-4-8-20/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: RPWUUZVDKHCPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-(4-methoxy-2-methylphenyl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0163667
• LogD (pH = 7.4): 2.016367
• Log P: 2.016367
• 摩尔折射率: 84.0536 cm^3
• 极化性: 33.24567 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.81
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3