N-[2-(2,5-dimethylphenoxy)ethyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 342698
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(C(=O)N(CCOc2c(ccc(c2)C)C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C18H23NO4/c1-13-5-6-14(2)17(11-13)22-10-9-19(3)18(20)16-8-7-15(23-16)12-21-4/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: RCTOUBKFBZSIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-5-(methoxymethyl)-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): 2.798155
• LogD (pH = 7.4): 2.798155
• Log P: 2.798155
• 摩尔折射率: 89.3999 cm^3
• 极化性: 33.73985 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: 2.82
• LOG S: -3.92
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7