N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 384802
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCc2c(ncs2)C)cccn1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O2S/c1-14-6-4-7-15(2)20(14)26-21-17(8-5-11-22-21)12-23-19(25)10-9-18-16(3)24-13-27-18/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,25)
• InChIKey: PDQYDJCSKDGSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.964186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0228887
• LogD (pH = 7.4): 4.0232816
• Log P: 4.023287
• 摩尔折射率: 107.5159 cm^3
• 极化性: 40.988934 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7