N-(2-benzamido-5-methylphenyl)-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 716626
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-9-11-18(23-21(26)16-7-5-4-6-8-16)19(13-15)24-22(27)20-12-10-17(28-20)14-25(2)3/h4-13H,14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: AQWJYJUNVBMQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-[2-(benzoylamino)-5-methylphenyl]-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.029033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5767133
• LogD (pH = 7.4): 3.2237828
• Log P: 3.5920813
• 摩尔折射率: 112.9773 cm^3
• 极化性: 41.227165 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6