N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 475270
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H20N4O/c1-4-9-17-14-8-6-5-7-13(14)16(21)20(3)11-15-18-10-12(2)19-15/h4-8,10,17H,1,9,11H2,2-3H3,(H,18,19)
• InChIKey: FRUJCSOYNLPWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3069618
• LogD (pH = 7.4): 1.9165945
• Log P: 1.9358059
• 摩尔折射率: 85.7722 cm^3
• 极化性: 31.437372 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.72
• LOG S: -2.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6