N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 557375
• 分子式: C15H11N5O3S
• 平均质量: 341.34454
• 单一同位素质量: 341.05826024
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H11N5O3S/c1-19(8-9-2-3-10-11(6-9)18-23-17-10)14(22)12-7-13(21)16-15-20(12)4-5-24-15/h2-7H,8H2,1H3
• InChIKey: CYQRKHFNFWGWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9270421
• LogD (pH = 7.4): 0.9270423
• Log P: 0.9270423
• 摩尔折射率: 89.6236 cm^3
• 极化性: 33.879543 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.02
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 3