[(3-methoxyphenyl)methyl][(4-methyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 403428
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1[nH]cnc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H21N3O/c1-4-8-19(11-16-13(2)17-12-18-16)10-14-6-5-7-15(9-14)20-3/h4-7,9,12H,1,8,10-11H2,2-3H3,(H,17,18)
• InChIKey: KJABYMXWPPFPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl][(4-methyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(3-methoxyphenyl)methyl][(5-methyl-3H-imidazol-4-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(3-methoxybenzyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.055155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39766
• LogD (pH = 7.4): 1.90662
• Log P: 2.1455956
• 摩尔折射率: 82.263 cm^3
• 极化性: 31.51994 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.29
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7