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

• ChemBase编号: 849874
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(C(=O)N(C(C(=O)NC)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
• InChI: InChI=1S/C21H23N3O5/c1-13(20(25)22-2)24(3)21(26)18-11-29-19(23-18)12-28-17-8-6-14-5-7-16(27-4)9-15(14)10-17/h5-11,13H,12H2,1-4H3,(H,22,25)
• InChIKey: VMARSFRJEXIBIW-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-methylpropanamide
• IUPAC传统名: 2-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)-N-methylformamido]-N-methylpropanamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.362848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5342348
• LogD (pH = 7.4): 1.5342348
• Log P: 1.5342348
• 摩尔折射率: 105.8808 cm^3
• 极化性: 41.703575 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: 0.0
• LOG S: -3.41
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7