3-(furan-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 785048
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1c(=O)[nH]cnc1CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H17N3O3/c22-17-9-14(20-12-21-17)11-19-18(23)10-15(16-7-4-8-24-16)13-5-2-1-3-6-13/h1-9,12,15H,10-11H2,(H,19,23)(H,20,21,22)
• InChIKey: WRYVQCHUUVNSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.422308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99131054
• LogD (pH = 7.4): 0.98773336
• Log P: 0.99136937
• 摩尔折射率: 89.7577 cm^3
• 极化性: 33.702858 Å^3
• 极化表面积: 83.7 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: 0.23
• LOG S: -3.06
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 6