N-(2-methoxyethyl)-5-methyl-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 772164
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1ncc(nc1)C)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ncc(nc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-6-15(7-5-13)12-20(8-9-22-3)17(21)16-11-18-14(2)10-19-16/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: RNUJNDPFBHBNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-(4-methylbenzyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5440314
• LogD (pH = 7.4): 1.5440328
• Log P: 1.5440329
• 摩尔折射率: 85.5328 cm^3
• 极化性: 32.5558 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.01
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6