N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 537211
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: o1c(C(=O)NCc2cc(ncn2)O)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H15N3O4/c1-23-13-4-2-11(3-5-13)14-6-7-15(24-14)17(22)18-9-12-8-16(21)20-10-19-12/h2-8,10H,9H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: UWEWDJHCLNODKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.682256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6906891
• LogD (pH = 7.4): 1.6906685
• Log P: 1.6906909
• 摩尔折射率: 86.95 cm^3
• 极化性: 33.76082 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.49
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5