5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 711285
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CNC(=O)c1oc(c(c1)CN1CCCC1)CC)c1ccccc1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-2-17-16(14-25-10-6-7-11-25)12-18(27-17)21(26)22-13-19-23-20(24-28-19)15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: ANIXDBBGDXRGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46969646
• LogD (pH = 7.4): 2.2571893
• Log P: 3.0668466
• 摩尔折射率: 118.1482 cm^3
• 极化性: 40.469204 Å^3
• 极化表面积: 84.4 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: 2.9
• LOG S: -4.45
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7