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

• ChemBase编号: 791774
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(nc(on1)CNC(=O)c1oc2c(c1C)ccc(c2)C)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N5O3/c1-10-4-5-12-11(2)15(25-13(12)8-10)18(24)21-9-14-22-17(23-26-14)16-19-6-3-7-20-16/h3-8H,9H2,1-2H3,(H,21,24)
• InChIKey: VKLSRNXGWANEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9778244
• LogD (pH = 7.4): 2.9778244
• Log P: 2.9778244
• 摩尔折射率: 115.7401 cm^3
• 极化性: 35.48544 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4