2-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 365029
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c([nH]cc1C)C(NC(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H19N3O2/c1-4-14(16-18-9-10(2)19-16)20-17(21)12-5-6-15-13(8-12)7-11(3)22-15/h5-9,14H,4H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: GXSBXZAVNICIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87607
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7278304
• LogD (pH = 7.4): 2.2916822
• Log P: 2.3080733
• 摩尔折射率: 84.5277 cm^3
• 极化性: 32.99585 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.64
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4