(1H-imidazol-2-ylmethyl)(methyl)(4-methyl-1-phenylpentyl)amine

• ChemBase编号: 619916
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1c([nH]cc1)CN(C(CCC(C)C)c1ccccc1)C
• Canonical SMILES: CC(CCC(N(Cc1ncc[nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C17H25N3/c1-14(2)9-10-16(15-7-5-4-6-8-15)20(3)13-17-18-11-12-19-17/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,18,19)
• InChIKey: BLUSQWJOYYTOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)(4-methyl-1-phenylpentyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)(4-methyl-1-phenylpentyl)amine
• 别名: (1H-imidazol-2-ylmethyl)methyl(4-methyl-1-phenylpentyl)amine

理论计算性质

JChem

• Acid pKa: 12.618249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9013649
• LogD (pH = 7.4): 3.3793209
• Log P: 3.709066
• 摩尔折射率: 84.1885 cm^3
• 极化性: 33.036404 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.48
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7