N-methyl-5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 485950
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(on1)CNC(=O)c1c(c2c(o1)ccc(c2)CCC)C)C(=O)NC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCc1onc(n1)C(=O)NC
• InChI: InChI=1S/C18H20N4O4/c1-4-5-11-6-7-13-12(8-11)10(2)15(25-13)17(23)20-9-14-21-16(22-26-14)18(24)19-3/h6-8H,4-5,9H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: AJHGKJWJZNAUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.630953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4017532
• LogD (pH = 7.4): 2.4017508
• Log P: 2.4017532
• 摩尔折射率: 96.2278 cm^3
• 极化性: 36.037167 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6