2-(dimethyl-1,3-thiazol-4-yl)-N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 392832
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc(sc1C)C)CC(=O)NCc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9-13(18-10(2)23-9)7-16(21)17-8-15-19-12-5-4-11(22-3)6-14(12)20-15/h4-6H,7-8H2,1-3H3,(H,17,21)(H,19,20)
• InChIKey: WBKVIPXFGXHOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.785128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.474638
• LogD (pH = 7.4): 1.7621458
• Log P: 1.7675227
• 摩尔折射率: 87.7312 cm^3
• 极化性: 34.7841 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.77
• LOG S: -3.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5