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

• ChemBase编号: 340876
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C17H17N3O3S/c1-19(8-7-14(21)12-5-3-2-4-6-12)16(23)13-11-15(22)18-17-20(13)9-10-24-17/h2-6,9-11,14,21H,7-8H2,1H3
• InChIKey: VNLDWWVOLCFFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.006644
• LogD (pH = 7.4): 1.0066444
• Log P: 1.0066444
• 摩尔折射率: 94.3747 cm^3
• 极化性: 35.514236 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 5