N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 505069
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C20H24N4O4/c1-3-15-12-16(28-24-15)13-21-18(25)9-11-20-23-22-19(27-20)10-8-14-6-4-5-7-17(14)26-2/h4-7,12H,3,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: HQINXYFCACEFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.820657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4045707
• LogD (pH = 7.4): 1.4045726
• Log P: 1.404574
• 摩尔折射率: 104.4138 cm^3
• 极化性: 38.89044 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -4.81
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 8