[(1-methyl-1H-imidazol-2-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 536846
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(n(ccn1)C)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H19N3S/c1-4-8-17(10-13-6-5-12(2)18-13)11-14-15-7-9-16(14)3/h4-7,9H,1,8,10-11H2,2-3H3
• InChIKey: GCJLDTZLEPKQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9325211
• LogD (pH = 7.4): 3.0347373
• Log P: 3.1074803
• 摩尔折射率: 77.5007 cm^3
• 极化性: 29.39808 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.51
• LOG S: -2.24
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6