2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 390800
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1c(oc(n1)CNC(=O)CC1c2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-18(12-16-11-10-14-6-4-5-9-17(14)16)21-13-19-22-23-20(25-19)15-7-2-1-3-8-15/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: VHWZYUIHOFMJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.059283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6128602
• LogD (pH = 7.4): 2.6128595
• Log P: 2.6128604
• 摩尔折射率: 106.4399 cm^3
• 极化性: 36.758247 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5