N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-2-phenoxypropanamide

• ChemBase编号: 450623
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)C(Oc1ccccc1)(C)C)c(c2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)C(Oc1ccccc1)(C)C)C
• InChI: InChI=1S/C21H21NO4/c1-13-11-19(23)25-18-10-14(2)17(12-16(13)18)22-20(24)21(3,4)26-15-8-6-5-7-9-15/h5-12H,1-4H3,(H,22,24)
• InChIKey: YYKZJMWJDBRBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-2-phenoxypropanamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-methyl-2-phenoxypropanamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-2-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.0021715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3523197
• LogD (pH = 7.4): 4.352319
• Log P: 4.3523197
• 摩尔折射率: 100.9041 cm^3
• 极化性: 38.135155 Å^3
• 极化表面积: 64.63 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: 3.68
• LOG S: -4.9
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4