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

• ChemBase编号: 550703
• 分子式: C16H13N3O5
• 平均质量: 327.29152
• 单一同位素质量: 327.08552053
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)c1oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H13N3O5/c20-14-10(9-18-16(22)19-14)8-17-15(21)12-6-7-13(24-12)23-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: IQEAMUCOONZIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-5-phenoxyfuran-2-carboxamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 9.669078
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47542334
• LogD (pH = 7.4): 0.47314808
• Log P: 0.47545242
• 摩尔折射率: 81.7579 cm^3
• 极化性: 31.13634 Å^3
• 极化表面积: 109.67 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: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 5