N,2,4-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 522442
• 分子式: C15H18N2OS2
• 平均质量: 306.44622
• 单一同位素质量: 306.08605521
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(s1)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C15H18N2OS2/c1-10-14(20-11(2)16-10)15(18)17(3)9-12-6-5-7-13(8-12)19-4/h5-8H,9H2,1-4H3
• InChIKey: QRRSXHPBOORSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-[3-(methylthio)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 86.326 cm^3
• 极化性: 32.631424 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.669506
• LogD (pH = 7.4): 2.6695945
• Log P: 2.6695955

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.18