2-(1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 865512
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(noc2CCN(C(=O)C(n2cncc2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-15(26-12-10-23-14-26)22(27)25-11-9-20-19(13-25)21(24-28-20)18-8-4-6-16-5-2-3-7-17(16)18/h2-8,10,12,14-15H,9,11,13H2,1H3
• InChIKey: QZOLXBFCBKKXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[2-(1H-imidazol-1-yl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0881824
• LogD (pH = 7.4): 2.5521288
• Log P: 2.6083682
• 摩尔折射率: 106.6701 cm^3
• 极化性: 42.725853 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3