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

• ChemBase编号: 372388
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(cnn1)CC)C(NC(=O)c1oc(c(c1)CN(CC)CC)CC)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC(c1nncn1CC)C)CC
• InChI: InChI=1S/C18H29N5O2/c1-6-15-14(11-22(7-2)8-3)10-16(25-15)18(24)20-13(5)17-21-19-12-23(17)9-4/h10,12-13H,6-9,11H2,1-5H3,(H,20,24)
• InChIKey: STEISQJKNIKSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2846781
• LogD (pH = 7.4): 0.48956743
• Log P: 1.3528714
• 摩尔折射率: 101.3874 cm^3
• 极化性: 37.197933 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: 1.34
• LOG S: -2.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 9