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

• ChemBase编号: 358704
• 分子式: C17H14FN3O3S
• 平均质量: 359.3747632
• 单一同位素质量: 359.07399054
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H14FN3O3S/c18-12-3-1-11(2-4-12)14-10-20(5-7-24-14)15(22)13-9-19-17-21(16(13)23)6-8-25-17/h1-4,6,8-9,14H,5,7,10H2
• InChIKey: MYULTQPQZKRCSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.823308
• LogD (pH = 7.4): 1.8233081
• Log P: 1.8233081
• 摩尔折射率: 91.0789 cm^3
• 极化性: 34.58879 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: -0.55
• LOG S: -2.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4