2-(2,3-dimethoxy-5-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 554501
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(c2c(c(cc(c2)C)OC)OC)cnc1)C(=O)N1CCCC1
• Canonical SMILES: COc1c(OC)cc(cc1c1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-8-13(17(24-3)16(9-12)23-2)14-10-19-11-15(20-14)18(22)21-6-4-5-7-21/h8-11H,4-7H2,1-3H3
• InChIKey: DPYVXHMRVSGHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8586956
• LogD (pH = 7.4): 1.8586957
• Log P: 1.8586957
• 摩尔折射率: 90.5168 cm^3
• 极化性: 35.7695 Å^3
• 极化表面积: 64.55 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: 1.21
• LOG S: -2.62
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4