5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-propylpyrimidine

• ChemBase编号: 793200
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)CCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-2-6-23-25-13-17(14-26-23)15-28-12-11-22-21(16-28)24(27-29-22)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,13-14H,2,6,11-12,15-16H2,1H3
• InChIKey: WUAWPHJQAOSGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-propylpyrimidine
• IUPAC传统名: 5-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-propylpyrimidine
• 别名: 3-(1-naphthyl)-5-[(2-propylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8231125
• LogD (pH = 7.4): 4.2957273
• Log P: 4.496169
• 摩尔折射率: 115.6838 cm^3
• 极化性: 46.18795 Å^3
• 极化表面积: 55.05 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: 2.99
• LOG S: -3.55
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5