2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 827855
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H20N4O2S2/c1-11-3-4-13-14(5-11)21-15(20-13)7-23-8-16(22)18-6-12-9-25-17(19-12)10-24-2/h3-5,9H,6-8,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: LNAJPYMQBRRVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.383683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7070562
• LogD (pH = 7.4): 1.8163176
• Log P: 1.8179625
• 摩尔折射率: 99.927 cm^3
• 极化性: 39.787487 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8