2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 652648
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(nc(sc1)NC)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H13N5O2S/c1-14-13-18-10(6-21-13)11(19)15-5-7-2-3-8-9(4-7)17-12(20)16-8/h2-4,6H,5H2,1H3,(H,14,18)(H,15,19)(H2,16,17,20)
• InChIKey: XUSFHCUPGRPCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.700088
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1458621
• LogD (pH = 7.4): 1.145868
• Log P: 1.1458701
• 摩尔折射率: 83.086 cm^3
• 极化性: 28.897396 Å^3
• 极化表面积: 95.15 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: 4
• Log P: 0.05
• LOG S: -2.77
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4