2-(2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenoxy)acetamide

• ChemBase编号: 784120
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(ccs1)C)CN(Cc1c(OCC(=O)N)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccccc1OCC(=O)N
• InChI: InChI=1S/C18H24N2O3S/c1-14-7-10-24-17(14)12-20(8-9-22-2)11-15-5-3-4-6-16(15)23-13-18(19)21/h3-7,10H,8-9,11-13H2,1-2H3,(H2,19,21)
• InChIKey: IJNJHOOAAATZSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10696563
• LogD (pH = 7.4): 1.865684
• Log P: 2.5318124
• 摩尔折射率: 96.5579 cm^3
• 极化性: 37.326134 Å^3
• 极化表面积: 64.79 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: 2.31
• LOG S: -3.71
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 10