2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol

• ChemBase编号: 726212
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(cc1)OC)O)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H23NO3S/c1-13-6-9-22-17(13)12-18(7-8-20-2)11-14-4-5-16(21-3)15(19)10-14/h4-6,9-10,19H,7-8,11-12H2,1-3H3
• InChIKey: HCRGGOOMMNREHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenol
• 别名: 2-methoxy-5-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.861109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0743209
• LogD (pH = 7.4): 2.8382056
• Log P: 3.4546947
• 摩尔折射率: 90.632 cm^3
• 极化性: 34.87628 Å^3
• 极化表面积: 41.93 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: 3.08
• LOG S: -3.16
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8