N-(2,3-dihydro-1H-inden-2-yl)-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 522458
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-28-20-9-5-4-6-16(20)10-12-22-25-26-23(29-22)13-11-21(27)24-19-14-17-7-2-3-8-18(17)15-19/h2-9,19H,10-15H2,1H3,(H,24,27)
• InChIKey: YBDHLFCNZIUUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6764383
• LogD (pH = 7.4): 2.6764383
• Log P: 2.6764383
• 摩尔折射率: 111.6107 cm^3
• 极化性: 42.19709 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.87
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7