4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine

• ChemBase编号: 502890
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: c1(c(ncn1CCCCN)c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: NCCCCn1cnc(c1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C21H25N3/c1-16-9-8-10-17(2)19(16)21-20(18-11-4-3-5-12-18)23-15-24(21)14-7-6-13-22/h3-5,8-12,15H,6-7,13-14,22H2,1-2H3
• InChIKey: JVSVKLMFZIFVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine
• IUPAC传统名: 4-[5-(2,6-dimethylphenyl)-4-phenylimidazol-1-yl]butan-1-amine
• 别名: 4-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2132318
• LogD (pH = 7.4): 1.8782808
• Log P: 4.485935
• 摩尔折射率: 101.2296 cm^3
• 极化性: 41.605457 Å^3
• 极化表面积: 43.84 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: 1
• Log P: 3.68
• LOG S: -3.67
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 6