N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,2-diphenylacetamide

• ChemBase编号: 441913
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1nc(oc1CNC(=O)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1nnc(o1)C
• InChI: InChI=1S/C18H17N3O2/c1-13-20-21-16(23-13)12-19-18(22)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12H2,1H3,(H,19,22)
• InChIKey: WZIDIURXQQVOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,2-diphenylacetamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,2-diphenylacetamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 12.480501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6066618
• LogD (pH = 7.4): 1.6066586
• Log P: 1.6066618
• 摩尔折射率: 88.0599 cm^3
• 极化性: 33.11257 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: 1.97
• LOG S: -3.12
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5