(1H-imidazol-4-ylmethyl)(methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine

• ChemBase编号: 737418
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(c[nH]c1)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H21N3O/c1-3-6-14-7-4-5-8-16(14)20-10-9-19(2)12-15-11-17-13-18-15/h3-5,7-8,11,13H,1,6,9-10,12H2,2H3,(H,17,18)
• InChIKey: DCWWNWQEKFYGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(methyl){2-[2-(prop-2-en-1-yl)phenoxy]ethyl}amine
• 别名: 2-(2-allylphenoxy)-N-(1H-imidazol-4-ylmethyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.908774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98121554
• LogD (pH = 7.4): 2.3672943
• Log P: 2.6202648
• 摩尔折射率: 81.8728 cm^3
• 极化性: 31.59933 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.66
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8