2-(2-methyl-1,3-thiazol-4-yl)-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)acetamide

• ChemBase编号: 352356
• 分子式: C17H22N2OS2
• 平均质量: 334.49938
• 单一同位素质量: 334.11735533
• SMILES: n1c(CC(=O)NCCCSCc2c(C)cccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCSCc1ccccc1C
• InChI: InChI=1S/C17H22N2OS2/c1-13-6-3-4-7-15(13)11-21-9-5-8-18-17(20)10-16-12-22-14(2)19-16/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,20)
• InChIKey: NQSSCJIUCYOXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)acetamide
• 别名: N-{3-[(2-methylbenzyl)thio]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.514946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3364303
• LogD (pH = 7.4): 3.3377712
• Log P: 3.3377883
• 摩尔折射率: 94.9019 cm^3
• 极化性: 36.535255 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.77
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 8