3,6-dimethyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 330225
• 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)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19N3O2/c1-10-4-5-13-12(3)16(22-14(13)8-10)17(21)18-7-6-15-19-9-11(2)20-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: MHONORPGXRCTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.264573
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3447319
• LogD (pH = 7.4): 2.161632
• Log P: 2.201082
• 摩尔折射率: 85.0194 cm^3
• 极化性: 32.927467 Å^3
• 极化表面积: 70.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.77
• 极化表面积: 70.92 Å^2