N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 678001
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1csc(n1)CN(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14(12-22)9-21(10-15-7-5-4-6-8-15)18(23)16-13-24-17(19-16)11-20(2)3/h4-8,13-14,22H,9-12H2,1-3H3
• InChIKey: DQGGTJPQFCILNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide
• 别名: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4394245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1258751
• LogD (pH = 7.4): 1.8775424
• Log P: 1.904099
• 摩尔折射率: 97.8226 cm^3
• 极化性: 37.424362 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8