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

• ChemBase编号: 677645
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(noc(c1)C(C)C)C(=O)Nc1cc(NC(=O)c2occc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H19N3O5/c1-11(2)17-10-14(22-27-17)18(23)20-12-6-7-15(25-3)13(9-12)21-19(24)16-5-4-8-26-16/h4-11H,1-3H3,(H,20,23)(H,21,24)
• InChIKey: HBIKZWYEOSFHLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.472648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8970387
• LogD (pH = 7.4): 2.8966942
• Log P: 2.897043
• 摩尔折射率: 101.1944 cm^3
• 极化性: 36.459564 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6