5-(2,6-dimethoxy-4-methylphenyl)-N,N-diethylfuran-2-carboxamide

• ChemBase编号: 825931
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c2c(cc(cc2OC)C)OC)oc(C(=O)N(CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1c(OC)cc(cc1OC)C)CC
• InChI: InChI=1S/C18H23NO4/c1-6-19(7-2)18(20)14-9-8-13(23-14)17-15(21-4)10-12(3)11-16(17)22-5/h8-11H,6-7H2,1-5H3
• InChIKey: YFBDFKXCDXDRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxy-4-methylphenyl)-N,N-diethylfuran-2-carboxamide
• IUPAC传统名: 5-(2,6-dimethoxy-4-methylphenyl)-N,N-diethylfuran-2-carboxamide
• 别名: 5-(2,6-dimethoxy-4-methylphenyl)-N,N-diethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8104062
• LogD (pH = 7.4): 2.8104062
• Log P: 2.8104062
• 摩尔折射率: 89.7992 cm^3
• 极化性: 35.154274 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.12
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6