3-[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]propanamide

• ChemBase编号: 788444
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(nc(on1)CCC(=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)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O5/c1-11-7-13(26-21-11)8-12-9-24-10-14(12)19-16(23)4-5-17-20-18(22-27-17)15-3-2-6-25-15/h2-3,6-7,12,14H,4-5,8-10H2,1H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: ZRRUAKYFFSZTGZ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94518673
• LogD (pH = 7.4): 0.94519204
• Log P: 0.94519216
• 摩尔折射率: 105.3165 cm^3
• 极化性: 35.972378 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.5
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 7