5-methoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 570369
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: C(=O)(c1oc(cc1)OC)N(C(c1ccncc1)C)C
• Canonical SMILES: COc1ccc(o1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C14H16N2O3/c1-10(11-6-8-15-9-7-11)16(2)14(17)12-4-5-13(18-3)19-12/h4-10H,1-3H3
• InChIKey: MPXVWGWLBCIUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-N-[1-(pyridin-4-yl)ethyl]furan-2-carboxamide
• 别名: 5-methoxy-N-methyl-N-(1-pyridin-4-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0782629
• LogD (pH = 7.4): 1.1848845
• Log P: 1.1864804
• 摩尔折射率: 69.9117 cm^3
• 极化性: 26.793957 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4