(butan-2-yl)[(1-methyl-1H-imidazol-2-yl)methyl][(4-methylphenyl)methyl]amine

• ChemBase编号: 830987
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: CCC(N(Cc1nccn1C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H25N3/c1-5-15(3)20(13-17-18-10-11-19(17)4)12-16-8-6-14(2)7-9-16/h6-11,15H,5,12-13H2,1-4H3
• InChIKey: TYGWKSRAUREGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1-methyl-1H-imidazol-2-yl)methyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl][(4-methylphenyl)methyl]sec-butylamine
• 别名: N-(4-methylbenzyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4960232
• LogD (pH = 7.4): 3.1130395
• Log P: 3.6268148
• 摩尔折射率: 85.1244 cm^3
• 极化性: 32.872307 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: 3.46
• LOG S: -3.12
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6