N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 641252
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(=O)n(CC(=O)NCC(Cc2occc2)CO)cccn1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C14H17N3O4/c18-10-11(7-12-3-1-6-21-12)8-16-13(19)9-17-5-2-4-15-14(17)20/h1-6,11,18H,7-10H2,(H,16,19)
• InChIKey: DSCDDCRDQFXLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7199135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1961206
• LogD (pH = 7.4): -1.1961205
• Log P: -1.1961205
• 摩尔折射率: 75.594 cm^3
• 极化性: 28.490946 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.86
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7