N-[2-(2-chloro-4-methylphenoxy)ethyl]-5-ethoxy-N-methylfuran-2-carboxamide

• ChemBase编号: 493276
• 分子式: C17H20ClNO4
• 平均质量: 337.798
• 单一同位素质量: 337.10808581
• SMILES: c1(C(=O)N(CCOc2c(cc(cc2)C)Cl)C)oc(cc1)OCC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N(CCOc1ccc(cc1Cl)C)C
• InChI: InChI=1S/C17H20ClNO4/c1-4-21-16-8-7-15(23-16)17(20)19(3)9-10-22-14-6-5-12(2)11-13(14)18/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: XNGYMEHSHGJJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-5-ethoxy-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-5-ethoxy-N-methylfuran-2-carboxamide
• 别名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-5-ethoxy-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3814282
• LogD (pH = 7.4): 3.3814282
• Log P: 3.3814282
• 摩尔折射率: 88.184 cm^3
• 极化性: 33.89443 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.0
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7