2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylphenol

• ChemBase编号: 582058
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: c1(c(ccs1)C)CN(Cc1c(c(ccc1)C)O)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1cccc(c1O)C)C
• InChI: InChI=1S/C18H26N2OS/c1-14-8-11-22-17(14)13-20(10-9-19(3)4)12-16-7-5-6-15(2)18(16)21/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: NWXNKCJAPCWCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylphenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylphenol
• 别名: 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.737269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65597963
• LogD (pH = 7.4): 2.2286751
• Log P: 3.352576
• 摩尔折射率: 96.1856 cm^3
• 极化性: 36.806946 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.97
• LOG S: -3.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7