5-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 762301
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)oc(cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(o1)COC)C
• InChI: InChI=1S/C14H19N3O4/c1-17(7-10-6-11(8-19-2)16-15-10)14(18)13-5-4-12(21-13)9-20-3/h4-6H,7-9H2,1-3H3,(H,15,16)
• InChIKey: ZBNLOIKPYONNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.775908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033131506
• LogD (pH = 7.4): 0.0331513
• Log P: 0.033169605
• 摩尔折射率: 77.9877 cm^3
• 极化性: 28.942753 Å^3
• 极化表面积: 80.59 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.44
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 7