ethyl 2-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 644186
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H19N3O4S/c1-2-23-13(20)9-11-5-3-4-6-18(11)14(21)12-10-17-16-19(15(12)22)7-8-24-16/h7-8,10-11H,2-6,9H2,1H3
• InChIKey: BESVVPOOONTDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2426974
• LogD (pH = 7.4): 1.2426976
• Log P: 1.2426976
• 摩尔折射率: 89.6191 cm^3
• 极化性: 34.60971 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.43
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5