2-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 731092
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: c1(cscc1)CN(Cc1c(OCCO)cccc1)CCN(C)C
• Canonical SMILES: OCCOc1ccccc1CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C18H26N2O2S/c1-19(2)8-9-20(13-16-7-12-23-15-16)14-17-5-3-4-6-18(17)22-11-10-21/h3-7,12,15,21H,8-11,13-14H2,1-2H3
• InChIKey: ZHXZVAAJDTXEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenoxy]ethanol
• 别名: 2-(2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69498026
• LogD (pH = 7.4): 0.8592451
• Log P: 2.5904288
• 摩尔折射率: 97.0937 cm^3
• 极化性: 37.64628 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10