5-(4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 395378
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N(Cc1oncc1)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C17H16N2O4/c1-19(11-14-9-10-18-23-14)17(20)16-8-7-15(22-16)12-3-5-13(21-2)6-4-12/h3-10H,11H2,1-2H3
• InChIKey: XGJQBSMOWBPSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)furan-2-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-5-(4-methoxyphenyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7500594
• LogD (pH = 7.4): 1.7500597
• Log P: 1.7500597
• 摩尔折射率: 84.7297 cm^3
• 极化性: 32.763107 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.21
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5