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

• ChemBase编号: 321208
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1ccco1)CO
• InChI: InChI=1S/C16H21N3O5/c1-3-12(10-20)19(8-13-5-4-6-24-13)14(21)9-18-7-11(2)15(22)17-16(18)23/h4-7,12,20H,3,8-10H2,1-2H3,(H,17,22,23)
• InChIKey: CIKUJIYFDDDZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08396999
• LogD (pH = 7.4): -0.08503008
• Log P: -0.08395645
• 摩尔折射率: 85.1619 cm^3
• 极化性: 32.683117 Å^3
• 极化表面积: 103.09 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: 0.65
• LOG S: -2.2
• 极化表面积: 108.54 Å^2
• 可自由旋转的化学键: 7