N-[2-(5-methylfuran-2-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 556863
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1c(noc1CCC(=O)NCCc1oc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H19N3O3/c1-13-7-8-15(23-13)11-12-19-16(22)9-10-17-20-18(21-24-17)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,19,22)
• InChIKey: VIBRRFZCKJEOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.011824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606907
• LogD (pH = 7.4): 2.606907
• Log P: 2.606907
• 摩尔折射率: 101.1567 cm^3
• 极化性: 34.360695 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.24
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7