N,3,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 667319
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C17H19N3O2/c1-11-5-6-13-12(2)16(22-14(13)9-11)17(21)20(4)10-15-18-7-8-19(15)3/h5-9H,10H2,1-4H3
• InChIKey: UFAZGEFKVLMEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,3,6-trimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7313417
• LogD (pH = 7.4): 2.2623813
• Log P: 2.2800512
• 摩尔折射率: 85.5219 cm^3
• 极化性: 32.921318 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.25
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3