methyl (2R)-2-[(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate

• ChemBase编号: 453732
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C20H20N2O6/c1-12(20(24)26-3)21-19(23)17-10-28-18(22-17)11-27-16-7-5-13-4-6-15(25-2)8-14(13)9-16/h4-10,12H,11H2,1-3H3,(H,21,23)/t12-/m1/s1
• InChIKey: HJGOOKJVTBBUDY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• IUPAC传统名: methyl (2R)-2-[(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• 别名: methyl N-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-D-alaninate

理论计算性质

JChem

• Acid pKa: 12.272903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.039719
• LogD (pH = 7.4): 2.039714
• Log P: 2.0397193
• 摩尔折射率: 99.0343 cm^3
• 极化性: 39.43435 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 6