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

• ChemBase编号: 347804
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(CC(=O)NCc2c(Oc3c(C)cccc3)nccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H19N3O2S/c1-13-6-3-4-8-17(13)24-19-15(7-5-9-20-19)11-21-18(23)10-16-12-25-14(2)22-16/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YUWLCBYVQSJSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.308979
• LogD (pH = 7.4): 3.3103843
• Log P: 3.3104022
• 摩尔折射率: 97.4128 cm^3
• 极化性: 37.386448 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6