3-methyl-N-(1,2-oxazol-3-ylmethyl)-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 480796
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCc1nocc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H18N2O3/c1-3-4-12-5-6-15-14(9-12)11(2)16(22-15)17(20)18-10-13-7-8-21-19-13/h5-9H,3-4,10H2,1-2H3,(H,18,20)
• InChIKey: RMFCMMKEHXVXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-(1,2-oxazol-3-ylmethyl)-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-(3-isoxazolylmethyl)-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.794247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2131572
• LogD (pH = 7.4): 3.2131572
• Log P: 3.2131572
• 摩尔折射率: 83.5685 cm^3
• 极化性: 32.169987 Å^3
• 极化表面积: 68.27 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.88
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 3