2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 551842
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(N2CCN(C(=O)COCc3nc4c([nH]3)cc(cc4)C)CC2)nccs1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-13-2-3-14-15(10-13)21-16(20-14)11-25-12-17(24)22-5-7-23(8-6-22)18-19-4-9-26-18/h2-4,9-10H,5-8,11-12H2,1H3,(H,20,21)
• InChIKey: UAAWFABOVZIHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 6-methyl-2-({2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8089459
• LogD (pH = 7.4): 1.9198792
• Log P: 1.921544
• 摩尔折射率: 99.8343 cm^3
• 极化性: 38.97851 Å^3
• 极化表面积: 74.35 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: 1.77
• LOG S: -3.42
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5