2-(2,5-dimethylphenoxy)-N-(furan-3-ylmethyl)propanamide

• ChemBase编号: 645057
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(OC(C(=O)NCc2cocc2)C)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1ccoc1)C)C
• InChI: InChI=1S/C16H19NO3/c1-11-4-5-12(2)15(8-11)20-13(3)16(18)17-9-14-6-7-19-10-14/h4-8,10,13H,9H2,1-3H3,(H,17,18)
• InChIKey: VMPGOEDGSFXEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-(furan-3-ylmethyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-(furan-3-ylmethyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-(3-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.68352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1706169
• LogD (pH = 7.4): 3.1706169
• Log P: 3.1706169
• 摩尔折射率: 77.027 cm^3
• 极化性: 29.564522 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.92
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5