3-[4-(dimethylamino)phenyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 699359
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c([nH]cc1C)CN(C(=O)CCc1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-13-11-18-16(19-13)12-21(4)17(22)10-7-14-5-8-15(9-6-14)20(2)3/h5-6,8-9,11H,7,10,12H2,1-4H3,(H,18,19)
• InChIKey: VCNCITJAQQNLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88422024
• LogD (pH = 7.4): 1.593897
• Log P: 1.6145558
• 摩尔折射率: 89.4967 cm^3
• 极化性: 33.73703 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6