7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 430565
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n12c(nc(cc1=O)CN1CC(COCC1)CO)sc(c2)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C14H19N3O3S/c1-10-5-17-13(19)4-12(15-14(17)21-10)7-16-2-3-20-9-11(6-16)8-18/h4-5,11,18H,2-3,6-9H2,1H3
• InChIKey: ISFPMXTXCAWHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.3585615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76298666
• LogD (pH = 7.4): 0.13495518
• Log P: 0.17508411
• 摩尔折射率: 84.5548 cm^3
• 极化性: 31.747204 Å^3
• 极化表面积: 65.37 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.59
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3