3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase编号: 635336
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccco1)CO
• InChI: InChI=1S/C16H21N3O5/c1-2-12(11-20)19(10-13-4-3-9-24-13)15(22)6-8-18-7-5-14(21)17-16(18)23/h3-5,7,9,12,20H,2,6,8,10-11H2,1H3,(H,17,21,23)
• InChIKey: AHZORDBVKJGLPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2425178
• LogD (pH = 7.4): -0.24435553
• Log P: -0.2424942
• 摩尔折射率: 85.5042 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.09
• 极化表面积: 108.54 Å^2
• 可自由旋转的化学键: 8