5-[(dimethylamino)methyl]-N-[3-(furan-2-yl)propyl]furan-2-carboxamide

• ChemBase编号: 385243
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCCCc1occc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCCCc1ccco1)C
• InChI: InChI=1S/C15H20N2O3/c1-17(2)11-13-7-8-14(20-13)15(18)16-9-3-5-12-6-4-10-19-12/h4,6-8,10H,3,5,9,11H2,1-2H3,(H,16,18)
• InChIKey: XWVPMIUBYWVJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[3-(furan-2-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[3-(furan-2-yl)propyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[3-(2-furyl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.91659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7245722
• LogD (pH = 7.4): 0.9384432
• Log P: 1.3312489
• 摩尔折射率: 77.3577 cm^3
• 极化性: 29.078451 Å^3
• 极化表面积: 58.62 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.63
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 7