N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-fluorene-9-carboxamide

• ChemBase编号: 509078
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C1(c2c(c3c1cccc3)cccc2)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H17N3O2/c1-12-20-17(21-24-12)11-22(2)19(23)18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10,18H,11H2,1-2H3
• InChIKey: MTPPMZQBMRCMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-fluorene-9-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-fluorene-9-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-fluorene-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.80805
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9057076
• LogD (pH = 7.4): 2.9057074
• Log P: 2.9057076
• 摩尔折射率: 91.909 cm^3
• 极化性: 35.574806 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3