2-ethoxy-6-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol

• ChemBase编号: 583857
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(c(ccs1)C)CN(Cc1c(c(OCC)ccc1)O)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C18H25NO3S/c1-4-22-16-7-5-6-15(18(16)20)12-19(9-10-21-3)13-17-14(2)8-11-23-17/h5-8,11,20H,4,9-10,12-13H2,1-3H3
• InChIKey: AQDRJRKSEMSLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• 别名: 2-ethoxy-6-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.502481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8330829
• LogD (pH = 7.4): 2.4964204
• Log P: 3.4139342
• 摩尔折射率: 95.3806 cm^3
• 极化性: 36.71643 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.67
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9