2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 485422
• 分子式: C18H13ClN4O
• 平均质量: 336.77502
• 单一同位素质量: 336.07778874
• SMILES: c12c(noc2CCN(C1)c1c(C#N)cccn1)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H13ClN4O/c19-14-5-3-12(4-6-14)17-15-11-23(9-7-16(15)24-22-17)18-13(10-20)2-1-8-21-18/h1-6,8H,7,9,11H2
• InChIKey: BENLODJAXDPUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.77067
• LogD (pH = 7.4): 3.7714875
• Log P: 3.771498
• 摩尔折射率: 93.2859 cm^3
• 极化性: 35.508305 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2