N-(furan-2-ylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-propylacetamide

• ChemBase编号: 702368
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1occc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccco1
• InChI: InChI=1S/C15H19N3O4/c1-3-6-18(9-11-5-4-7-22-11)13(19)8-12-10(2)16-15(21)17-14(12)20/h4-5,7H,3,6,8-9H2,1-2H3,(H2,16,17,20,21)
• InChIKey: FLGIFYAVAYXIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-propylacetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-propylacetamide
• 别名: N-(2-furylmethyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 9.937764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.171103
• LogD (pH = 7.4): 0.16987592
• Log P: 0.17111872
• 摩尔折射率: 80.3036 cm^3
• 极化性: 30.185726 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: 0.14
• LOG S: -2.22
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 4