5-(methoxymethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 529260
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)COC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)COC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-3-11-22(19(23)16-10-9-15(25-16)13-24-2)12-17-20-18(21-26-17)14-7-5-4-6-8-14/h3-10H,1,11-13H2,2H3
• InChIKey: NZVUBICBELOCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-(methoxymethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.764168
• LogD (pH = 7.4): 2.764168
• Log P: 2.764168
• 摩尔折射率: 107.8948 cm^3
• 极化性: 36.528748 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.46
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8