5-[(dimethylamino)methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 393295
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCc1occc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C13H16N2O3/c1-15(2)9-11-5-6-12(18-11)13(16)14-8-10-4-3-7-17-10/h3-7H,8-9H2,1-2H3,(H,14,16)
• InChIKey: RZTFPCOGXHTTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(2-furylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.687204
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.301044
• LogD (pH = 7.4): 0.36164984
• Log P: 0.75392646
• 摩尔折射率: 67.8477 cm^3
• 极化性: 25.407583 Å^3
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.97
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 4