N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 414730
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N4O5/c1-8-3-11(25-20-8)4-10-6-24-7-13(10)18-14(21)5-12-9(2)17-16(23)19-15(12)22/h3,10,13H,4-7H2,1-2H3,(H,18,21)(H2,17,19,22,23)/t10-,13+/m1/s1
• InChIKey: MKOABOWMSAMHBR-MFKMUULPSA-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-(6-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-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: 2-(6-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: 9.937987
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4976966
• LogD (pH = 7.4): -1.4989179
• Log P: -1.4976757
• 摩尔折射率: 87.9183 cm^3
• 极化性: 32.967697 Å^3
• 极化表面积: 122.56 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: 3
• Log P: -0.61
• LOG S: -2.53
• 极化表面积: 130.08 Å^2
• 可自由旋转的化学键: 5