N-{[2-(2-methyl-5-phenylfuran-3-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 605160
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c2[nH]c(=O)cc(n2)CNC(=O)C)cc(oc1C)c1ccccc1
• Canonical SMILES: CC(=O)NCc1cc(=O)[nH]c(n1)c1cc(oc1C)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-11-15(9-16(24-11)13-6-4-3-5-7-13)18-20-14(8-17(23)21-18)10-19-12(2)22/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: PAQJACIHHWILFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-5-phenylfuran-3-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(2-methyl-5-phenylfuran-3-yl)-6-oxo-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[2-(2-methyl-5-phenyl-3-furyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.98173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1191236
• LogD (pH = 7.4): 1.1093158
• Log P: 1.1192514
• 摩尔折射率: 91.1611 cm^3
• 极化性: 34.95933 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.49
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4