5-[({[5-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 354500
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H24N4O5/c1-12-5-6-13(21-17(24)11-27-4)9-15(12)22-19(26)20-10-14-7-8-16(28-14)18(25)23(2)3/h5-9H,10-11H2,1-4H3,(H,21,24)(H2,20,22,26)
• InChIKey: AYFLOJDMRPOEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-[({[5-(2-methoxyacetamido)-2-methylphenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[({5-[(methoxyacetyl)amino]-2-methylphenyl}amino)carbonyl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.896347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6808102
• LogD (pH = 7.4): 0.6808089
• Log P: 0.6808102
• 摩尔折射率: 106.6048 cm^3
• 极化性: 38.59414 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.71
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7