N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-7-carboxamide

• ChemBase编号: 708475
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c2oc(cc2ccc1)C
• Canonical SMILES: OCCN(C(=O)c1cccc2c1oc(c2)C)Cc1nccn1C
• InChI: InChI=1S/C17H19N3O3/c1-12-10-13-4-3-5-14(16(13)23-12)17(22)20(8-9-21)11-15-18-6-7-19(15)2/h3-7,10,21H,8-9,11H2,1-2H3
• InChIKey: CXQURKIFHDGXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-7-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-7-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2941064
• LogD (pH = 7.4): 0.82500744
• Log P: 0.84266657
• 摩尔折射率: 87.004 cm^3
• 极化性: 33.6183 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: 0.81
• LOG S: -2.18
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5