2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 704107
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H21N3O2S/c1-13-7-4-5-9-17(13)25-20-16(8-6-10-21-20)12-22-19(24)11-18-14(2)23-15(3)26-18/h4-10H,11-12H2,1-3H3,(H,22,24)
• InChIKey: HGFLYLKVBQIBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.851421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.186416
• LogD (pH = 7.4): 3.1883368
• Log P: 3.1883614
• 摩尔折射率: 102.1604 cm^3
• 极化性: 39.143726 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: 3.11
• LOG S: -5.29
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6