N-[(5-methylpyrazin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 531135
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(NCc1ncc(nc1)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-10-21-17(11-20-13)12-22-19(23)14(2)24-18-8-7-15-5-3-4-6-16(15)9-18/h3-11,14H,12H2,1-2H3,(H,22,23)
• InChIKey: JDUUHXMPLKOWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.962483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7704874
• LogD (pH = 7.4): 1.7705014
• Log P: 1.7705027
• 摩尔折射率: 90.6369 cm^3
• 极化性: 36.65594 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.6
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5