3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase编号: 398785
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-17(8-5-12-4-2-3-11-22-12)14(20)7-10-18-9-6-13(19)16-15(18)21/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,16,19,21)
• InChIKey: DHGSWONEUHJPPA-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-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3531155
• LogD (pH = 7.4): -0.35495326
• Log P: -0.35309193
• 摩尔折射率: 80.9867 cm^3
• 极化性: 31.055662 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.93
• LOG S: -1.97
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6