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

• ChemBase编号: 516500
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1cc(NC(=O)c2occc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H19N3O5/c1-11(2)13-10-17(27-22-13)19(24)20-12-6-7-15(25-3)14(9-12)21-18(23)16-5-4-8-26-16/h4-11H,1-3H3,(H,20,24)(H,21,23)
• InChIKey: BCOVIQBFBWGPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-amido)-4-methoxyphenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(furan-2-amido)-4-methoxyphenyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[3-(2-furoylamino)-4-methoxyphenyl]-3-isopropylisoxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 106.6 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.1212015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7190194
• LogD (pH = 7.4): 2.7182462
• Log P: 2.7190297
• 摩尔折射率: 101.0915 cm^3
• 极化性: 36.456474 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6