2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 657353
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C(n1cccc1)(C)C
• Canonical SMILES: CC(N(C(=O)C(n1cccc1)(C)C)Cc1nccn1C)C
• InChI: InChI=1S/C16H24N4O/c1-13(2)20(12-14-17-8-11-18(14)5)15(21)16(3,4)19-9-6-7-10-19/h6-11,13H,12H2,1-5H3
• InChIKey: XFSFLPOBVVBQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-isopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrrol-1-yl)propanamide
• 别名: N-isopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5243913
• LogD (pH = 7.4): 2.055298
• Log P: 2.0729575
• 摩尔折射率: 83.5794 cm^3
• 极化性: 32.14113 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.82
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5