N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 487884
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(scc1CN(C(=O)COc1cnccc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)COc1cccnc1
• InChI: InChI=1S/C15H19N3O2S/c1-11(2)15-17-12(10-21-15)8-18(3)14(19)9-20-13-5-4-6-16-7-13/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: LJCFMZFEQCWIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.556978
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4813653
• LogD (pH = 7.4): 1.5467038
• Log P: 1.5476196
• 摩尔折射率: 81.0054 cm^3
• 极化性: 31.517788 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6