N-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 759707
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(ccn1)CC)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C18H24N4O3/c1-4-17(23)20-14-7-6-8-15(11-14)25-13-18(24)21(3)12-16-19-9-10-22(16)5-2/h6-11H,4-5,12-13H2,1-3H3,(H,20,23)
• InChIKey: IIQCWNOTMZZMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[(1-ethylimidazol-2-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.597456
• LogD (pH = 7.4): 1.1152009
• Log P: 1.1318672
• 摩尔折射率: 96.251 cm^3
• 极化性: 36.326767 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8