N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 347190
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1n(ccn1)C)CCO)cc2)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(s2)C)Cc1nccn1C
• InChI: InChI=1S/C16H18N4O2S/c1-11-18-13-9-12(3-4-14(13)23-11)16(22)20(7-8-21)10-15-17-5-6-19(15)2/h3-6,9,21H,7-8,10H2,1-2H3
• InChIKey: PSMKIYSJUFFCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19854236
• LogD (pH = 7.4): 0.7296113
• Log P: 0.74727255
• 摩尔折射率: 88.5246 cm^3
• 极化性: 34.537918 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5