3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide

• ChemBase编号: 851952
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1oc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4/c22-16(8-10-21-11-9-17(23)20-18(21)24)19-12-14-6-7-15(25-14)13-4-2-1-3-5-13/h1-7,9,11H,8,10,12H2,(H,19,22)(H,20,23,24)
• InChIKey: ZOHMEPOUOQPYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(5-phenyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.761994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8520373
• LogD (pH = 7.4): 0.85019934
• Log P: 0.8520608
• 摩尔折射率: 90.3861 cm^3
• 极化性: 35.537094 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 6