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

• ChemBase编号: 339196
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N3O2/c31-25(28-24-15-14-22-8-4-5-9-23(22)24)16-17-26-29-30-27(32-26)18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,24H,14-18H2,(H,28,31)
• InChIKey: NXQLFCBUGUFEDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1926737
• LogD (pH = 7.4): 4.1926737
• Log P: 4.1926737
• 摩尔折射率: 125.5287 cm^3
• 极化性: 48.880226 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7