N-[(4-methoxyphenyl)methyl]-5-methyl-N-propylpyrazine-2-carboxamide

• ChemBase编号: 351745
• 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)OC)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(cn1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O2/c1-4-9-20(12-14-5-7-15(22-3)8-6-14)17(21)16-11-18-13(2)10-19-16/h5-8,10-11H,4,9,12H2,1-3H3
• InChIKey: DEYMIUGJBNDEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-methyl-N-propylpyrazine-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5-methyl-N-propylpyrazine-2-carboxamide
• 别名: N-(4-methoxybenzyl)-5-methyl-N-propylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7992446
• LogD (pH = 7.4): 1.7992461
• Log P: 1.7992461
• 摩尔折射率: 85.1839 cm^3
• 极化性: 32.61577 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: 2.21
• LOG S: -3.27
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6