2-(6-methoxynaphthalen-2-yl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 486028
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2c(onc2C)ncn1)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C21H20N4O3/c1-13-19-20(22-12-23-21(19)28-24-13)25-7-8-27-18(11-25)16-4-3-15-10-17(26-2)6-5-14(15)9-16/h3-6,9-10,12,18H,7-8,11H2,1-2H3
• InChIKey: ZFUVSMIOMBEWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0285692
• LogD (pH = 7.4): 3.0319936
• Log P: 3.0320375
• 摩尔折射率: 106.0489 cm^3
• 极化性: 41.221077 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.28
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3