N-(4-{[2-(2-hydroxyethoxy)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 662356
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCCOCCO)cc2)c(occ1)C
• Canonical SMILES: OCCOCCNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H20N2O5/c1-12-15(6-9-24-12)17(22)19-14-4-2-13(3-5-14)16(21)18-7-10-23-11-8-20/h2-6,9,20H,7-8,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: MXMQKURNJMVWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(2-hydroxyethoxy)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[2-(2-hydroxyethoxy)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({[2-(2-hydroxyethoxy)ethyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.219203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74217606
• LogD (pH = 7.4): 0.74217004
• Log P: 0.7421763
• 摩尔折射率: 90.5655 cm^3
• 极化性: 33.153145 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.05
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8