N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 704134
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H19N3O2S/c1-20-19-21-17(13-25-19)18(23)22(2)12-14-8-10-16(11-9-14)24-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,21)
• InChIKey: APHUXLYGEONLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-(4-phenoxybenzyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.20807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6976619
• LogD (pH = 7.4): 3.6976697
• Log P: 3.6976697
• 摩尔折射率: 100.2867 cm^3
• 极化性: 37.52646 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6