N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 342802
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(nc(s1)NC)C)C(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(CCCOc1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12-7-8-15(11-13(12)2)23-10-6-9-21(5)17(22)16-14(3)20-18(19-4)24-16/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)
• InChIKey: QJVWROXLZHQPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.845311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0815299
• LogD (pH = 7.4): 3.0817184
• Log P: 3.0817208
• 摩尔折射率: 99.6809 cm^3
• 极化性: 36.864555 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.1
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7