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

• ChemBase编号: 850007
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-13-9-16(27-22-13)10-14-11-24-12-17(14)21-20(23)18-7-8-19(26-18)25-15-5-3-2-4-6-15/h2-9,14,17H,10-12H2,1H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: JDFPFNLVXWTJTF-PBHICJAKSA-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]-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-phenoxyfuran-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.945107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9163135
• LogD (pH = 7.4): 1.9163187
• Log P: 1.9163188
• 摩尔折射率: 96.7056 cm^3
• 极化性: 36.933678 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: 2.49
• LOG S: -4.01
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 6