N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 347606
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)oc2c(c1)cccc2
• Canonical SMILES: OCCN(C(=O)c1cc2c(o1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C16H17N3O3/c1-18-7-6-17-15(18)11-19(8-9-20)16(21)14-10-12-4-2-3-5-13(12)22-14/h2-7,10,20H,8-9,11H2,1H3
• InChIKey: JNDUVWUTHIQESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014560538
• LogD (pH = 7.4): 0.5454483
• Log P: 0.56310636
• 摩尔折射率: 81.7318 cm^3
• 极化性: 31.860533 Å^3
• 极化表面积: 71.5 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: -0.01
• LOG S: -2.69
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5