1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 642231
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H20FN5O/c1-12-16-17(20-13(2)21-18(16)25-22-12)24-8-6-23(7-9-24)11-14-4-3-5-15(19)10-14/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: AIPLOHXLFBFXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.683204
• LogD (pH = 7.4): 3.0503445
• Log P: 3.1967883
• 摩尔折射率: 95.2817 cm^3
• 极化性: 35.319736 Å^3
• 极化表面积: 58.29 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: 1.02
• LOG S: -1.55
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3