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

• ChemBase编号: 666818
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Cc1[nH]c2c(n1)cc(cc2)Cl)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H17ClN4OS/c1-9-10(2)23-16(19-9)5-6-18-15(22)8-14-20-12-4-3-11(17)7-13(12)21-14/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: QZBVOSBNXKASDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.524124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.656357
• LogD (pH = 7.4): 2.7643821
• Log P: 2.7662513
• 摩尔折射率: 90.7722 cm^3
• 极化性: 35.985424 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: 2.95
• LOG S: -4.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5