N-[(4-ethylphenyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

• ChemBase编号: 582048
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O2/c1-3-17-8-10-18(11-9-17)16-28(2)24(29)13-12-22-26-27-23(30-22)14-19-15-25-21-7-5-4-6-20(19)21/h4-11,15,25H,3,12-14,16H2,1-2H3
• InChIKey: MZNSMDROHZHWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• 别名: N-(4-ethylbenzyl)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2816522
• LogD (pH = 7.4): 3.2816522
• Log P: 3.2816522
• 摩尔折射率: 118.4371 cm^3
• 极化性: 45.61154 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -6.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7