2-chloro-3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 522523
• 分子式: C17H23ClN2O2S
• 平均质量: 354.89472
• 单一同位素质量: 354.11687667
• SMILES: c1(c(c(CN(Cc2cscc2)CCN(C)C)ccc1OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C17H23ClN2O2S/c1-19(2)7-8-20(10-13-6-9-23-12-13)11-14-4-5-15(22-3)17(21)16(14)18/h4-6,9,12,21H,7-8,10-11H2,1-3H3
• InChIKey: BFYHOHPWQRTBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-3-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methoxyphenol
• 别名: 2-chloro-3-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.340731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36726558
• LogD (pH = 7.4): 1.9189448
• Log P: 2.6428099
• 摩尔折射率: 97.5871 cm^3
• 极化性: 37.687794 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: 3.58
• LOG S: -3.84
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8