{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 620090
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(ccc(c1)CN(C(Cc1nccc(c1)C)C)C)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-15-8-9-21-19(10-15)11-16(2)22(3)13-17-6-7-20(24-5)18(12-17)14-23-4/h6-10,12,16H,11,13-14H2,1-5H3
• InChIKey: DLQJNIHBZUTURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09623997
• LogD (pH = 7.4): 1.6671765
• Log P: 3.3880298
• 摩尔折射率: 98.7239 cm^3
• 极化性: 38.342194 Å^3
• 极化表面积: 34.59 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: 3.08
• LOG S: -1.92
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8