N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 494980
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: Cn1c(=O)c(CC(=O)N[C@H]2COC[C@H]2Cc2cc(no2)C)c[nH]c1=O
• InChI: InChI=1S/C16H20N4O5/c1-9-3-12(25-19-9)4-11-7-24-8-13(11)18-14(21)5-10-6-17-16(23)20(2)15(10)22/h3,6,11,13H,4-5,7-8H2,1-2H3,(H,17,23)(H,18,21)/t11-,13+/m1/s1
• InChIKey: JKRAOMNQRJEYGX-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.559189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4760814
• LogD (pH = 7.4): -1.4763699
• Log P: -1.4760723
• 摩尔折射率: 86.9959 cm^3
• 极化性: 32.967697 Å^3
• 极化表面积: 113.77 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.41
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 5