N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 731660
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H14N4OS2/c1-9-17-12-6-10(2-3-13(12)22-9)14(20)16-7-11-8-19-4-5-21-15(19)18-11/h2-3,6,8H,4-5,7H2,1H3,(H,16,20)
• InChIKey: HACWCYNCLPKOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.436954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0610445
• LogD (pH = 7.4): 2.1027014
• Log P: 2.1032608
• 摩尔折射率: 87.9528 cm^3
• 极化性: 34.408264 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3