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

• ChemBase编号: 598365
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(c(cc1)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H17ClN2O3/c1-12-10-14(4-7-17(12)24)20(25)23-9-8-18-16(11-23)19(22-26-18)13-2-5-15(21)6-3-13/h2-7,10,24H,8-9,11H2,1H3
• InChIKey: CIVNNHKWVDNNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9382167
• LogD (pH = 7.4): 3.922491
• Log P: 3.9384212
• 摩尔折射率: 100.873 cm^3
• 极化性: 38.71592 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 2.45
• LOG S: -3.4
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2