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

• ChemBase编号: 722830
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O5/c1-10-5-13(23-18-10)6-11-7-21-9-14(11)17-16(19)15-4-3-12(22-15)8-20-2/h3-5,11,14H,6-9H2,1-2H3,(H,17,19)/t11-,14+/m1/s1
• InChIKey: SJSOJSCSNULDMP-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.122513145
• LogD (pH = 7.4): 0.12251829
• Log P: 0.122518465
• 摩尔折射率: 82.6561 cm^3
• 极化性: 31.035408 Å^3
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.9
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 6