(2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 681756
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c(CN(Cc2ccc(cc2)C)CCOC)ccc1)c1ncccc1
• Canonical SMILES: COCCN(Cc1cccn1c1ccccn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O/c1-18-8-10-19(11-9-18)16-23(14-15-25-2)17-20-6-5-13-24(20)21-7-3-4-12-22-21/h3-13H,14-17H2,1-2H3
• InChIKey: HINIQYWLNDTKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7037827
• LogD (pH = 7.4): 3.4824464
• Log P: 4.3638663
• 摩尔折射率: 113.0845 cm^3
• 极化性: 39.553646 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.08
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8