N-[3-(3-ethylphenoxy)propyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 644350
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c1(C(=O)N(CCCOc2cc(ccc2)CC)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CCCOc1cccc(c1)CC)C
• InChI: InChI=1S/C19H25NO4/c1-4-15-7-5-8-16(13-15)23-12-6-11-20(2)19(21)18-10-9-17(24-18)14-22-3/h5,7-10,13H,4,6,11-12,14H2,1-3H3
• InChIKey: QCNVYQQCLXLNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-5-(methoxymethyl)-N-methylfuran-2-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-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): 2.789262
• LogD (pH = 7.4): 2.789262
• Log P: 2.789262
• 摩尔折射率: 93.8251 cm^3
• 极化性: 35.652275 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.33
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 9