N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 694051
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)nc(sc1C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H17N3OS2/c1-12-16(19-13(2)23-12)17(21)20(11-15-18-8-9-22-15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: UNMROBVONFSYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-benzyl-2,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2655046
• LogD (pH = 7.4): 3.2657096
• Log P: 3.2657123
• 摩尔折射率: 93.0238 cm^3
• 极化性: 35.139706 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.75
• LOG S: -4.05
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5