N,3,6,7-tetramethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 506490
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)ccc(c2C)C)Cc1nccn1C
• InChI: InChI=1S/C18H21N3O2/c1-11-6-7-14-13(3)17(23-16(14)12(11)2)18(22)21(5)10-15-19-8-9-20(15)4/h6-9H,10H2,1-5H3
• InChIKey: LOUGJDQPPNZYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6,7-tetramethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6,7-tetramethyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,3,6,7-tetramethyl-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): 2.2447631
• LogD (pH = 7.4): 2.7758026
• Log P: 2.7934725
• 摩尔折射率: 90.5631 cm^3
• 极化性: 34.686512 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3