5-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 314111
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(oc(c2cc(c(c(c2)C)OC)C)cc1)C(=O)N(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C16H19NO3/c1-10-8-12(9-11(2)15(10)19-5)13-6-7-14(20-13)16(18)17(3)4/h6-9H,1-5H3
• InChIKey: PAEPRUZQGQDDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7678828
• LogD (pH = 7.4): 2.7678828
• Log P: 2.7678828
• 摩尔折射率: 78.88 cm^3
• 极化性: 30.711946 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.8
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3