4-[(diethylamino)methyl]-5-ethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 596437
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(cc(oc1CC)C(=O)NCCn1nnc(c1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCn1nnc(c1)C)CC
• InChI: InChI=1S/C17H27N5O2/c1-5-15-14(12-21(6-2)7-3)10-16(24-15)17(23)18-8-9-22-11-13(4)19-20-22/h10-11H,5-9,12H2,1-4H3,(H,18,23)
• InChIKey: KLXZJIGUWNOZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.231538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1734723
• LogD (pH = 7.4): 0.60066795
• Log P: 1.4649805
• 摩尔折射率: 106.0785 cm^3
• 极化性: 35.364017 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.22
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 9