5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 828698
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: s1c(ccc1C)CN(Cc1cc(c(cc1)OC)O)CCN(C)C
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H26N2O2S/c1-14-5-7-16(23-14)13-20(10-9-19(2)3)12-15-6-8-18(22-4)17(21)11-15/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: DWNFLUNEDDUAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-2-methoxyphenol
• 别名: 5-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.936412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42084825
• LogD (pH = 7.4): 1.9944481
• Log P: 3.3210711
• 摩尔折射率: 97.6227 cm^3
• 极化性: 37.5538 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.47
• LOG S: -3.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8