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

• ChemBase编号: 628062
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N2O5/c1-9-5-11(22-17-9)6-10-7-20-8-12(10)16-15(18)13-3-4-14(19-2)21-13/h3-5,10,12H,6-8H2,1-2H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: LTAVQDCRLPKZHI-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25835502
• LogD (pH = 7.4): 0.2583602
• Log P: 0.25836036
• 摩尔折射率: 76.928 cm^3
• 极化性: 29.205366 Å^3
• 极化表面积: 86.73 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: 1
• Log P: 0.11
• LOG S: -2.84
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 5