6-[4-(benzyloxy)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 475618
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c23-17(16-12-20-19-22(18(16)24)10-11-26-19)21-8-6-15(7-9-21)25-13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2
• InChIKey: SHTWAQMNIFSPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(benzyloxy)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[4-(benzyloxy)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8005254
• LogD (pH = 7.4): 1.8005255
• Log P: 1.8005255
• 摩尔折射率: 100.5933 cm^3
• 极化性: 38.537582 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4