[(6-chloropyridin-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 720838
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: n1c(Cl)ccc(CN(Cc2ccc(cc2)C)CCOC)c1
• Canonical SMILES: COCCN(Cc1ccc(nc1)Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H21ClN2O/c1-14-3-5-15(6-4-14)12-20(9-10-21-2)13-16-7-8-17(18)19-11-16/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: ZEBRXAAQBLEDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(6-chloropyridin-3-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3810039
• LogD (pH = 7.4): 3.1236255
• Log P: 3.712111
• 摩尔折射率: 89.0072 cm^3
• 极化性: 34.136837 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.49
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7