N-(9H-fluoren-9-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 457448
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c1(c(c(on1)C)COC)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: COCc1c(C)onc1C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18N2O3/c1-12-17(11-24-2)19(22-25-12)20(23)21-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10,18H,11H2,1-2H3,(H,21,23)
• InChIKey: YCUGXMDKVQQUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-9H-fluoren-9-yl-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.010127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0559888
• LogD (pH = 7.4): 3.0559793
• Log P: 3.0559888
• 摩尔折射率: 95.7935 cm^3
• 极化性: 36.927227 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.62
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4