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

• ChemBase编号: 500017
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(oc(c1)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C16H20N2O4/c1-9-4-13(22-18-9)6-12-7-20-8-15(12)17-16(19)14-5-10(2)21-11(14)3/h4-5,12,15H,6-8H2,1-3H3,(H,17,19)/t12-,15+/m1/s1
• InChIKey: YEPKWDDXABGDMO-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8058567
• LogD (pH = 7.4): 0.80586207
• Log P: 0.8058621
• 摩尔折射率: 81.6334 cm^3
• 极化性: 30.1528 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.57
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4