[(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 654086
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C18H27N3O2/c1-14-16(22-4)9-8-15(18(14)23-5)13-20(2)11-6-7-17-19-10-12-21(17)3/h8-10,12H,6-7,11,13H2,1-5H3
• InChIKey: AEXDRALZPHCUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.223183
• LogD (pH = 7.4): 1.1417878
• Log P: 2.541241
• 摩尔折射率: 93.8138 cm^3
• 极化性: 35.951977 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.5
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8