6-methoxy-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 773396
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: c1(nc(on1)CNC(=O)c1oc2c(c1C)ccc(c2)OC)c1ncccn1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N5O4/c1-10-12-5-4-11(25-2)8-13(12)26-15(10)18(24)21-9-14-22-17(23-27-14)16-19-6-3-7-20-16/h3-8H,9H2,1-2H3,(H,21,24)
• InChIKey: CDTJGTHGQWIUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.623375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2819333
• LogD (pH = 7.4): 2.2819333
• Log P: 2.2819333
• 摩尔折射率: 117.1621 cm^3
• 极化性: 36.26747 Å^3
• 极化表面积: 116.17 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: 8
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 5