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

• ChemBase编号: 410508
• 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)NC1c2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-28-20-9-5-3-7-17(20)11-14-22-25-26-23(29-22)15-13-21(27)24-19-12-10-16-6-2-4-8-18(16)19/h2-9,19H,10-15H2,1H3,(H,24,27)
• InChIKey: XDSLJEHGDMJXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8323457
• LogD (pH = 7.4): 2.8323457
• Log P: 2.8323457
• 摩尔折射率: 111.4567 cm^3
• 极化性: 42.19485 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: 1.67
• LOG S: -5.89
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7