3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 392664
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(NC(=O)c2cc(CN(C(c3occc3)C)C)ccc2)n(ccn1)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cccc(c1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C19H22N4O2/c1-14(17-8-5-11-25-17)23(3)13-15-6-4-7-16(12-15)18(24)21-19-20-9-10-22(19)2/h4-12,14H,13H2,1-3H3,(H,20,21,24)
• InChIKey: LUECACCTQRLYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1-methylimidazol-2-yl)benzamide
• 别名: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.337117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85860723
• LogD (pH = 7.4): 2.553455
• Log P: 2.9972782
• 摩尔折射率: 98.8813 cm^3
• 极化性: 36.85973 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6