4-(3,4-difluorobenzoyl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine

• ChemBase编号: 397418
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c12c(nc(nc1N1CCC(C(=O)c3cc(c(cc3)F)F)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(=O)c2ccc(c(c2)F)F)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H18F2N4O2/c1-10-22-18(16-19(23-10)27-11(2)24-16)25-7-5-12(6-8-25)17(26)13-3-4-14(20)15(21)9-13/h3-4,9,12H,5-8H2,1-2H3
• InChIKey: PSBZIXGWPQNZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine
• 别名: (3,4-difluorophenyl)[1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.186531
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4113503
• LogD (pH = 7.4): 3.4113555
• Log P: 3.4113555
• 摩尔折射率: 95.779 cm^3
• 极化性: 35.45179 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.13
• LOG S: -5.74
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3