N-[3-(furan-2-amido)-4-methoxyphenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 570864
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1cc(NC(=O)c2occc2)c(cc1)OC
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1ccc(c(c1)NC(=O)c1ccco1)OC
• InChI: InChI=1S/C19H19N3O6/c1-11-13(10-25-2)17(22-28-11)19(24)20-12-6-7-15(26-3)14(9-12)21-18(23)16-5-4-8-27-16/h4-9H,10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: XUKLBIHCCAKVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-amido)-4-methoxyphenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(furan-2-amido)-4-methoxyphenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(2-furoylamino)-4-methoxyphenyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.253786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8853173
• LogD (pH = 7.4): 1.8847471
• Log P: 1.8853246
• 摩尔折射率: 103.7659 cm^3
• 极化性: 37.192856 Å^3
• 极化表面积: 115.83 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: 7
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.47
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 7