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

• ChemBase编号: 715732
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C20H21N3O5/c1-21-18(24)10-23(2)20(25)17-11-28-19(22-17)12-27-16-7-5-13-4-6-15(26-3)8-14(13)9-16/h4-9,11H,10,12H2,1-3H3,(H,21,24)
• InChIKey: WLZXCZNJHHNBLD-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-methylacetamide
• IUPAC传统名: 2-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N-methylacetamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.287316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9654705
• LogD (pH = 7.4): 0.96547043
• Log P: 0.9654705
• 摩尔折射率: 101.3869 cm^3
• 极化性: 39.86666 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: -3.01
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7