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

• ChemBase编号: 861086
• 分子式: C18H16ClN3O
• 平均质量: 325.79214
• 单一同位素质量: 325.09818983
• SMILES: c12c(noc1CCN(C2)Cc1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C18H16ClN3O/c19-15-5-3-14(4-6-15)18-16-12-22(9-7-17(16)23-21-18)11-13-2-1-8-20-10-13/h1-6,8,10H,7,9,11-12H2
• InChIKey: SFFOIEKEINGPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(4-chlorophenyl)-5-(3-pyridinylmethyl)-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): 1.2820264
• LogD (pH = 7.4): 2.8650053
• Log P: 3.154297
• 摩尔折射率: 91.3649 cm^3
• 极化性: 35.90259 Å^3
• 极化表面积: 42.16 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: 3.12
• LOG S: -3.09
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3