2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase编号: 831073
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(sc(nc1C)N)CC(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Cc1sc(nc1C)N)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12(2)11-23-15-8-6-5-7-14(15)10-21(4)17(22)9-16-13(3)20-18(19)24-16/h5-8,12H,9-11H2,1-4H3,(H2,19,20)
• InChIKey: YAVFLGNBPKMZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• 别名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(2-isobutoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.838005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7834501
• LogD (pH = 7.4): 2.839666
• Log P: 2.840435
• 摩尔折射率: 97.5589 cm^3
• 极化性: 37.206116 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7