2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrazine

• ChemBase编号: 637587
• 分子式: C17H13ClN4O2
• 平均质量: 340.76372
• 单一同位素质量: 340.07270336
• SMILES: c12c(noc2CCN(C(=O)c2nccnc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H13ClN4O2/c18-12-3-1-11(2-4-12)16-13-10-22(8-5-15(13)24-21-16)17(23)14-9-19-6-7-20-14/h1-4,6-7,9H,5,8,10H2
• InChIKey: GTTBLFARAWGARS-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]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrazine
• 别名: 3-(4-chlorophenyl)-5-(2-pyrazinylcarbonyl)-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): 1.6790702
• LogD (pH = 7.4): 1.6790707
• Log P: 1.6790707
• 摩尔折射率: 89.1651 cm^3
• 极化性: 34.580322 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2