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

• ChemBase编号: 539512
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C1(c2c(c3c1cccc3)cccc2)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1c2ccccc2c2c1cccc2)CC
• InChI: InChI=1S/C21H21N3O3/c1-3-24(12-19-22-18(13-26-2)23-27-19)21(25)20-16-10-6-4-8-14(16)15-9-5-7-11-17(15)20/h4-11,20H,3,12-13H2,1-2H3
• InChIKey: PVODMFRATDFJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801919
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0259218
• LogD (pH = 7.4): 3.0259218
• Log P: 3.0259218
• 摩尔折射率: 103.111 cm^3
• 极化性: 40.02202 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -4.37
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6