N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 634786
• 分子式: C18H16N4OS2
• 平均质量: 368.47584
• 单一同位素质量: 368.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H16N4OS2/c1-21(10-16-19-12-6-3-4-7-14(12)22(16)2)18(23)13-11-25-17(20-13)15-8-5-9-24-15/h3-9,11H,10H2,1-2H3
• InChIKey: AJDHWHMBEUCNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-(2-thienyl)-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): 3.3321073
• LogD (pH = 7.4): 3.4240537
• Log P: 3.4253736
• 摩尔折射率: 109.5045 cm^3
• 极化性: 39.251057 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4