N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 406924
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C(=O)(c1nccnc1)N(Cc1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cnccn1)C
• InChI: InChI=1S/C16H17N3O2/c1-3-9-21-14-6-4-5-13(10-14)12-19(2)16(20)15-11-17-7-8-18-15/h3-8,10-11H,1,9,12H2,2H3
• InChIKey: NGPGBPDKGQFCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyrazine-2-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-methylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5197952
• LogD (pH = 7.4): 1.5197954
• Log P: 1.5197954
• 摩尔折射率: 80.4825 cm^3
• 极化性: 30.60852 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: 1.37
• LOG S: -2.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6