N-[3-hydroxy-1-(4-methylphenyl)propyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 461343
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H17N3O3S/c1-11-2-4-12(5-3-11)13(6-8-21)18-16(23)14-10-15(22)19-17-20(14)7-9-24-17/h2-5,7,9-10,13,21H,6,8H2,1H3,(H,18,23)
• InChIKey: RKIVWVYEIIMRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.73346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2963895
• LogD (pH = 7.4): 1.2963897
• Log P: 1.2963897
• 摩尔折射率: 94.5192 cm^3
• 极化性: 35.440266 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 5