N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

• ChemBase编号: 413920
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(CC(=O)N(Cc2cc3c(non3)cc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-14(22-10(2)16-9)7-15(20)19(3)8-11-4-5-12-13(6-11)18-21-17-12/h4-6H,7-8H2,1-3H3
• InChIKey: ZDRJYZYXHYFWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3696864
• LogD (pH = 7.4): 1.3715428
• Log P: 1.3715665
• 摩尔折射率: 83.6953 cm^3
• 极化性: 32.449314 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4