5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 664978
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(oc(cc1)CNCCC(=O)Nc1cc(Cl)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-18-16(22)14-6-5-13(23-14)10-19-8-7-15(21)20-12-4-2-3-11(17)9-12/h2-6,9,19H,7-8,10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: PZIKJZBTAOFJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-[({3-[(3-chlorophenyl)amino]-3-oxopropyl}amino)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.506708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.541392
• LogD (pH = 7.4): 1.0414705
• Log P: 1.3395014
• 摩尔折射率: 89.4156 cm^3
• 极化性: 33.475998 Å^3
• 极化表面积: 83.37 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: 4
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.08
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 7