[(4-methoxy-2,3,6-trimethylphenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 528106
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)cc(c(c1C)C)OC)Cc1ccncc1
• InChI: InChI=1S/C20H28N2O2/c1-15-12-20(24-5)17(3)16(2)19(15)14-22(10-11-23-4)13-18-6-8-21-9-7-18/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: UIELLULMWCAJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3,6-trimethylphenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-methoxy-2,3,6-trimethylphenyl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• 别名: (2-methoxyethyl)(4-methoxy-2,3,6-trimethylbenzyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1568859
• LogD (pH = 7.4): 2.931548
• Log P: 3.7570608
• 摩尔折射率: 99.6867 cm^3
• 极化性: 38.268063 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: 2.85
• LOG S: -1.72
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8