N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 361284
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)C)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C21H22N2O6/c1-23(18-10-27-11-19(18)24)21(25)17-9-29-20(22-17)12-28-16-6-4-13-3-5-15(26-2)7-14(13)8-16/h3-9,18-19,24H,10-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: UWJJAEJGEJEQNF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.726324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2816855
• LogD (pH = 7.4): 1.2816852
• Log P: 1.2816855
• 摩尔折射率: 103.2906 cm^3
• 极化性: 41.09266 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6