2-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N,2-dimethylpropanamide

• ChemBase编号: 414745
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(C(=O)N(C(C(=O)NC)(C)C)C)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: CNC(=O)C(N(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C)(C)C
• InChI: InChI=1S/C22H25N3O5/c1-22(2,21(27)23-3)25(4)20(26)18-12-30-19(24-18)13-29-17-9-7-14-6-8-16(28-5)10-15(14)11-17/h6-12H,13H2,1-5H3,(H,23,27)
• InChIKey: UVLRVFNLIYZGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N,2-dimethylpropanamide
• IUPAC传统名: 2-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N,2-dimethylpropanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9670006
• LogD (pH = 7.4): 1.9670006
• Log P: 1.9670006
• 摩尔折射率: 110.5941 cm^3
• 极化性: 43.541233 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.81
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7