3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 772176
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(onc1C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H19N3O4/c1-8-4-12(22-17-8)5-11-6-20-7-13(11)16-15(19)14-9(2)18-21-10(14)3/h4,11,13H,5-7H2,1-3H3,(H,16,19)/t11-,13+/m1/s1
• InChIKey: DRICSQOLYGGXHM-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.423531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038043857
• LogD (pH = 7.4): -0.038029697
• Log P: -0.038029145
• 摩尔折射率: 80.0038 cm^3
• 极化性: 29.319094 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.8
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4