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

• ChemBase编号: 354873
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)CO)C)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H15N3O4/c1-19(16(21)13-8-7-12(10-20)22-13)9-14-17-15(18-23-14)11-5-3-2-4-6-11/h2-8,20H,9-10H2,1H3
• InChIKey: PFBQQZBECCGGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4604411
• LogD (pH = 7.4): 1.4604409
• Log P: 1.4604411
• 摩尔折射率: 93.9809 cm^3
• 极化性: 31.203583 Å^3
• 极化表面积: 92.6 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.71
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5