[(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 629288
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN(C(c1cnccc1)C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H24N2O2/c1-13-17(21-4)9-8-16(18(13)22-5)12-20(3)14(2)15-7-6-10-19-11-15/h6-11,14H,12H2,1-5H3
• InChIKey: RVXKDLVBZBXGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)methyl(1-pyridin-3-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92363584
• LogD (pH = 7.4): 2.6072054
• Log P: 3.036097
• 摩尔折射率: 89.4428 cm^3
• 极化性: 34.720222 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.53
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6