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

• ChemBase编号: 697354
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-4-3-5-15(10-13)11-19-22-21-18(25-19)9-8-17(23)20-12-16-7-6-14(2)24-16/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: HFOXAOGAPXWIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7744534
• LogD (pH = 7.4): 1.7744528
• Log P: 1.7744535
• 摩尔折射率: 95.3935 cm^3
• 极化性: 35.369392 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: 1.36
• LOG S: -4.98
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7