5-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 681852
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(c1oc(cc1)CN(C)C)N(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)CN(C)C)Cc1ccccc1C)CO
• InChI: InChI=1S/C20H28N2O3/c1-5-17(14-23)22(12-16-9-7-6-8-15(16)2)20(24)19-11-10-18(25-19)13-21(3)4/h6-11,17,23H,5,12-14H2,1-4H3
• InChIKey: DBHVAJWAWVJDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.093654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62866557
• LogD (pH = 7.4): 2.2898936
• Log P: 2.6797726
• 摩尔折射率: 100.6298 cm^3
• 极化性: 38.261547 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8