N-methyl-5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 706682
• 分子式: C18H14N4O3S
• 平均质量: 366.39376
• 单一同位素质量: 366.07866133
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)ccs2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H14N4O3S/c1-21(11-13-9-15(20-25-13)12-5-3-2-4-6-12)16(23)14-10-19-18-22(17(14)24)7-8-26-18/h2-10H,11H2,1H3
• InChIKey: MVRNLEXMTPKVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-methyl-5-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1569612
• LogD (pH = 7.4): 2.1569617
• Log P: 2.1569617
• 摩尔折射率: 98.2015 cm^3
• 极化性: 38.135117 Å^3
• 极化表面积: 79.01 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: -1.02
• LOG S: -2.31
• 极化表面积: 80.71 Å^2
• 可自由旋转的化学键: 4