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

• ChemBase编号: 715290
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)ccc(c2C)C)CCCc1nccn1C
• InChI: InChI=1S/C20H25N3O2/c1-13-8-9-16-15(3)19(25-18(16)14(13)2)20(24)23(5)11-6-7-17-21-10-12-22(17)4/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: HMERZCMCKSTKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6,7-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6,7-tetramethyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-benzofuran-2-carboxamide
• 别名: N,3,6,7-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): 2.5855849
• LogD (pH = 7.4): 3.2805953
• Log P: 3.3191464
• 摩尔折射率: 100.0175 cm^3
• 极化性: 38.37386 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.45
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5