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

• ChemBase编号: 662962
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(sc(nc1C)C)CC(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-10-14(22-11(2)18-10)9-16(21)17-8-7-15-19-12-5-3-4-6-13(12)20-15/h3-6H,7-9H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: CNTVFAOSARVEKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1657168
• LogD (pH = 7.4): 1.3904356
• Log P: 1.3943051
• 摩尔折射率: 85.6587 cm^3
• 极化性: 34.099125 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5