5-(3-methoxyphenyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 775144
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1oc(cc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C20H23N3O4/c1-12(2)10-18-22-20(27-23-18)13(3)21-19(24)17-9-8-16(26-17)14-6-5-7-15(11-14)25-4/h5-9,11-13H,10H2,1-4H3,(H,21,24)
• InChIKey: LULQOHRNGLOLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}furan-2-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(3-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.196213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5048523
• LogD (pH = 7.4): 3.504852
• Log P: 3.5048523
• 摩尔折射率: 101.3514 cm^3
• 极化性: 39.181557 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7