2-(dimethyl-1,3-thiazol-5-yl)-N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 718905
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(CC(=O)N(CC(c2ccccc2)O)Cc2ccncc2)sc(nc1C)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)Cc1ccncc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H23N3O2S/c1-15-20(27-16(2)23-15)12-21(26)24(13-17-8-10-22-11-9-17)14-19(25)18-6-4-3-5-7-18/h3-11,19,25H,12-14H2,1-2H3
• InChIKey: UDQKZTGTMOKZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.091882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7865262
• LogD (pH = 7.4): 1.8963661
• Log P: 1.8980095
• 摩尔折射率: 106.0367 cm^3
• 极化性: 40.937798 Å^3
• 极化表面积: 66.32 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: 2.31
• LOG S: -2.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7