N-(2,6-dimethylphenyl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide

• ChemBase编号: 749365
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N(C(=O)c1cc(CN(C(c2occc2)C)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: CC(c1ccco1)N(Cc1cccc(c1)C(=O)Nc1c(C)cccc1C)C
• InChI: InChI=1S/C23H26N2O2/c1-16-8-5-9-17(2)22(16)24-23(26)20-11-6-10-19(14-20)15-25(4)18(3)21-12-7-13-27-21/h5-14,18H,15H2,1-4H3,(H,24,26)
• InChIKey: SZWHMTQXRBZBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• 别名: N-(2,6-dimethylphenyl)-3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.31202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0958185
• LogD (pH = 7.4): 4.7879615
• Log P: 5.234665
• 摩尔折射率: 111.6389 cm^3
• 极化性: 41.826534 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6