2-amino-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 742695
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C19H19N3O2S/c1-13-17(25-19(20)21-13)18(23)22(2)12-14-8-10-16(11-9-14)24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,20,21)
• InChIKey: UCRDONZRLHYGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N,4-dimethyl-N-(4-phenoxybenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.824326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2715833
• LogD (pH = 7.4): 3.2738955
• Log P: 3.273925
• 摩尔折射率: 99.5409 cm^3
• 极化性: 37.44789 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5