5-hydroxy-N-methyl-N-(2-phenoxyethyl)pyrazine-2-carboxamide

• ChemBase编号: 638218
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: C(=O)(c1ncc(nc1)O)N(CCOc1ccccc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C14H15N3O3/c1-17(7-8-20-11-5-3-2-4-6-11)14(19)12-9-16-13(18)10-15-12/h2-6,9-10H,7-8H2,1H3,(H,16,18)
• InChIKey: XPHPDWFWPKHRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-(2-phenoxyethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-(2-phenoxyethyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-(2-phenoxyethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.697201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1566584
• LogD (pH = 7.4): 1.1545324
• Log P: 1.1566855
• 摩尔折射率: 73.0906 cm^3
• 极化性: 27.813217 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5