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

• ChemBase编号: 678460
• 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)NC(C(=O)N)(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC(C(=O)N)(C)C
• InChI: InChI=1S/C20H21N3O5/c1-20(2,19(21)25)23-18(24)16-10-28-17(22-16)11-27-15-7-5-12-4-6-14(26-3)8-13(12)9-15/h4-10H,11H2,1-3H3,(H2,21,25)(H,23,24)
• InChIKey: BFTMKZJGVHZHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]-2-methylpropanamide
• IUPAC传统名: 2-[(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]-2-methylpropanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.413472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5196484
• LogD (pH = 7.4): 1.5196449
• Log P: 1.5196486
• 摩尔折射率: 100.8007 cm^3
• 极化性: 39.86675 Å^3
• 极化表面积: 116.68 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: 2
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7