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

• ChemBase编号: 480872
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1c(CC(=O)NCc2c(Oc3c(OC)cccc3)nccc2)csc1C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H19N3O3S/c1-13-22-15(12-26-13)10-18(23)21-11-14-6-5-9-20-19(14)25-17-8-4-3-7-16(17)24-2/h3-9,12H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NWDUUDQRNQSGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.637895
• LogD (pH = 7.4): 2.6392918
• Log P: 2.6393096
• 摩尔折射率: 98.8348 cm^3
• 极化性: 38.156593 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.59
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6