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

• ChemBase编号: 518331
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: c1(CN(Cc2c(ccs2)C)CCN(C)C)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1sccc1C)CCN(C)C)O
• InChI: InChI=1S/C18H26N2O2S/c1-14-8-11-23-18(14)13-20(10-9-19(2)3)12-15-16(21)6-5-7-17(15)22-4/h5-8,11,21H,9-10,12-13H2,1-4H3
• InChIKey: JDCHFCJGCXHLSA-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)-3-methoxyphenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-3-methoxyphenol
• 别名: 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.476253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21790405
• LogD (pH = 7.4): 1.8306817
• Log P: 2.7241979
• 摩尔折射率: 97.6076 cm^3
• 极化性: 37.54921 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: 3.62
• LOG S: -3.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8