5-(methoxymethyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 861794
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)COC)C)c1ncccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H16N4O4/c1-20(16(21)13-7-6-11(23-13)10-22-2)9-14-18-15(19-24-14)12-5-3-4-8-17-12/h3-8H,9-10H2,1-2H3
• InChIKey: ALSNZYWDFFLWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1866663
• LogD (pH = 7.4): 1.1866663
• Log P: 1.1866663
• 摩尔折射率: 96.2032 cm^3
• 极化性: 32.258167 Å^3
• 极化表面积: 94.49 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: 0
• Log P: 0.86
• LOG S: -2.33
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6