N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 371799
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(oc(cc1)COC)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C13H18N2O4/c1-3-9-6-11(19-15-9)7-14-13(16)12-5-4-10(18-12)8-17-2/h4-5,11H,3,6-8H2,1-2H3,(H,14,16)
• InChIKey: OEEPTPUGGBXPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.840562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.922408
• LogD (pH = 7.4): 0.9244011
• Log P: 0.92442673
• 摩尔折射率: 68.8358 cm^3
• 极化性: 26.227728 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.15
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6