4-[(diethylamino)methyl]-N,5-diethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 423630
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1nccn1C)CC)CC
• InChI: InChI=1S/C19H30N4O2/c1-6-16-15(13-22(7-2)8-3)12-17(25-16)19(24)23(9-4)14-18-20-10-11-21(18)5/h10-12H,6-9,13-14H2,1-5H3
• InChIKey: FXPOCWALEUVOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2147856
• LogD (pH = 7.4): 1.0898974
• Log P: 1.9682349
• 摩尔折射率: 101.574 cm^3
• 极化性: 38.063137 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.62
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9