methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 432467
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1(c(ncc1)C)CCN(Cc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C17H25N3O3/c1-13-18-8-9-20(13)11-10-19(2)12-14-6-7-15(21-3)17(23-5)16(14)22-4/h6-9H,10-12H2,1-5H3
• InChIKey: LIBUJPCJFAAQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-(2,3,4-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3427492
• LogD (pH = 7.4): 0.8431035
• Log P: 1.4716204
• 摩尔折射率: 90.3715 cm^3
• 极化性: 34.867264 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.74
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5