3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(phenoxymethyl)furan-2-carboxamide

• ChemBase编号: 702727
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(cc(o1)COc1ccccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-8-17(12-24-16-6-4-3-5-7-16)25-18(13)19(23)22-11-15-10-20-14(2)9-21-15/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: WAXIXBXCKYZTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(phenoxymethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(phenoxymethyl)furan-2-carboxamide
• 别名: 3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-5-(phenoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.218153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6099883
• LogD (pH = 7.4): 1.6100032
• Log P: 1.6100035
• 摩尔折射率: 92.7866 cm^3
• 极化性: 35.322365 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6