N-ethyl-2-methyl-N-(2-phenoxyethyl)furan-3-carboxamide

• ChemBase编号: 592647
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(C(=O)N(CCOc2ccccc2)CC)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccoc1C)CCOc1ccccc1
• InChI: InChI=1S/C16H19NO3/c1-3-17(16(18)15-9-11-19-13(15)2)10-12-20-14-7-5-4-6-8-14/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: MPNQNIFKFAFTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-(2-phenoxyethyl)furan-3-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-(2-phenoxyethyl)furan-3-carboxamide
• 别名: N-ethyl-2-methyl-N-(2-phenoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6119027
• LogD (pH = 7.4): 2.6119027
• Log P: 2.6119027
• 摩尔折射率: 77.8937 cm^3
• 极化性: 29.434677 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.88
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6