2-(dimethylamino)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 838849
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(C(=O)N(CCCc1nccn1C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H28N4O/c1-15-8-10-16(11-9-15)18(21(2)3)19(24)23(5)13-6-7-17-20-12-14-22(17)4/h8-12,14,18H,6-7,13H2,1-5H3
• InChIKey: NSKRVCDJAGLJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45814788
• LogD (pH = 7.4): 1.8386691
• Log P: 2.1869326
• 摩尔折射率: 98.3329 cm^3
• 极化性: 37.728886 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7