2-(2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenoxy)acetamide

• ChemBase编号: 337020
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(OCC(=O)N)cccc1)CN(CCSc1ccc(cc1)C)C
• Canonical SMILES: NC(=O)COc1ccccc1CN(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-15-7-9-17(10-8-15)24-12-11-21(2)13-16-5-3-4-6-18(16)23-14-19(20)22/h3-10H,11-14H2,1-2H3,(H2,20,22)
• InChIKey: TYVLNXXAXLOUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}phenoxy)acetamide
• 别名: 2-{2-[(methyl{2-[(4-methylphenyl)thio]ethyl}amino)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.697814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6343476
• LogD (pH = 7.4): 2.399637
• Log P: 3.111686
• 摩尔折射率: 101.063 cm^3
• 极化性: 39.194485 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9