4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{3-[(pyridin-3-yl)amino]propyl}butanamide

• ChemBase编号: 615060
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(on1)CCCC(=O)NCCCNc1cnccc1)c1occc1
• Canonical SMILES: O=C(NCCCNc1cccnc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c24-16(21-11-4-10-20-14-5-2-9-19-13-14)7-1-8-17-22-18(23-26-17)15-6-3-12-25-15/h2-3,5-6,9,12-13,20H,1,4,7-8,10-11H2,(H,21,24)
• InChIKey: LTVRWUXMLTUBBF-UHFFFAOYSA-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-{3-[(pyridin-3-yl)amino]propyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-ylamino)propyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-ylamino)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.971341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94991076
• LogD (pH = 7.4): 1.2559183
• Log P: 1.2623534
• 摩尔折射率: 108.1213 cm^3
• 极化性: 36.567287 Å^3
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.25
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 10