N-(2-hydroxyethyl)-3-{[(4-methylphenyl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 452758
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: C(=O)(N(Cc1nccs1)CCO)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)NCc1ccc(cc1)C)Cc1nccs1
• InChI: InChI=1S/C21H23N3O2S/c1-16-5-7-17(8-6-16)14-23-19-4-2-3-18(13-19)21(26)24(10-11-25)15-20-22-9-12-27-20/h2-9,12-13,23,25H,10-11,14-15H2,1H3
• InChIKey: PVKYOQPKCPSJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{[(4-methylphenyl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{[(4-methylphenyl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-3-[(4-methylbenzyl)amino]-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7462413
• LogD (pH = 7.4): 2.748216
• Log P: 2.7482412
• 摩尔折射率: 110.2177 cm^3
• 极化性: 41.01077 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8