4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 855914
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1onc(n1)c1cccnc1)C)CC
• InChI: InChI=1S/C21H27N5O3/c1-5-17-16(13-26(6-2)7-3)11-18(28-17)21(27)25(4)14-19-23-20(24-29-19)15-9-8-10-22-12-15/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: SHILKBNWKUBYRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26431134
• LogD (pH = 7.4): 1.5318574
• Log P: 2.393161
• 摩尔折射率: 122.8442 cm^3
• 极化性: 42.15332 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.71
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 9