methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,4,6-trimethoxyphenyl)methyl]amine

• ChemBase编号: 393234
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(cc(cc1OC)OC)OC)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1cc(OC)cc(c1CN(Cc1[nH]cc(n1)C)C)OC
• InChI: InChI=1S/C16H23N3O3/c1-11-8-17-16(18-11)10-19(2)9-13-14(21-4)6-12(20-3)7-15(13)22-5/h6-8H,9-10H2,1-5H3,(H,17,18)
• InChIKey: MVYVIYABRDZNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,4,6-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][(2,4,6-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-(2,4,6-trimethoxybenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5348331
• LogD (pH = 7.4): 1.2286842
• Log P: 1.2521685
• 摩尔折射率: 85.4762 cm^3
• 极化性: 33.104393 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.74
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7