5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 730629
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C16H19NO4/c1-17(10-12-5-4-6-13(9-12)20-3)16(18)15-8-7-14(21-15)11-19-2/h4-9H,10-11H2,1-3H3
• InChIKey: PUYUEBXOGFSKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methylfuran-2-carboxamide
• 别名: N-(3-methoxybenzyl)-5-(methoxymethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6940646
• LogD (pH = 7.4): 1.6940646
• Log P: 1.6940646
• 摩尔折射率: 79.8411 cm^3
• 极化性: 30.212572 Å^3

Provided by Chembridge

• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.88