(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 455244
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: n1(c(CN(Cc2c(ccs2)C)CCOC)ccc1)c1ncccc1
• Canonical SMILES: COCCN(Cc1cccn1c1ccccn1)Cc1sccc1C
• InChI: InChI=1S/C19H23N3OS/c1-16-8-13-24-18(16)15-21(11-12-23-2)14-17-6-5-10-22(17)19-7-3-4-9-20-19/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: RVRRCUCOHOPYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][(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): 1.556999
• LogD (pH = 7.4): 3.333603
• Log P: 4.2767477
• 摩尔折射率: 109.9744 cm^3
• 极化性: 38.164093 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: 3.63
• LOG S: -3.78
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8