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

• ChemBase编号: 557747
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(nc(on1)CCCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1occc1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H22N4O5/c1-12-8-14(27-22-12)9-13-10-25-11-15(13)20-17(24)5-2-6-18-21-19(23-28-18)16-4-3-7-26-16/h3-4,7-8,13,15H,2,5-6,9-11H2,1H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: WOLUENMZLIKOBZ-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.365426
• LogD (pH = 7.4): 1.3654312
• Log P: 1.3654313
• 摩尔折射率: 109.9175 cm^3
• 极化性: 37.798584 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.48
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 8