N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 314116
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H17N3OS2/c1-12-16(23-11-18-12)9-20(8-14-6-4-3-5-7-14)17(21)15-10-22-13(2)19-15/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: XQHWLQSRVQCYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-benzyl-2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): 2.810254
• LogD (pH = 7.4): 2.8104916
• Log P: 2.8104947
• 摩尔折射率: 93.0161 cm^3
• 极化性: 35.134888 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: 1.51
• LOG S: -2.99
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5