N-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 759504
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: n1c(oc(c1COc1cc(NC(=O)c2onc(c2)C)ccc1)C)c1occc1
• Canonical SMILES: Cc1noc(c1)C(=O)Nc1cccc(c1)OCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C20H17N3O5/c1-12-9-18(28-23-12)19(24)21-14-5-3-6-15(10-14)26-11-16-13(2)27-20(22-16)17-7-4-8-25-17/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: DMCOTTUXXFXIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-(3-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.407681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.355785
• LogD (pH = 7.4): 2.3553855
• Log P: 2.3557906
• 摩尔折射率: 111.4077 cm^3
• 极化性: 37.762814 Å^3
• 极化表面积: 103.53 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: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6