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

• ChemBase编号: 505162
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H23N3O4/c1-14-3-7-17(26-14)13-21-18(24)10-12-20-23-22-19(27-20)11-6-15-4-8-16(25-2)9-5-15/h3-5,7-9H,6,10-13H2,1-2H3,(H,21,24)
• InChIKey: WJYBHRNULAFWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5479294
• LogD (pH = 7.4): 1.5479288
• Log P: 1.5479295
• 摩尔折射率: 101.4165 cm^3
• 极化性: 37.91035 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.7
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8