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

• ChemBase编号: 786189
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H17ClN2O3/c1-12-2-7-15(17(24)10-12)20(25)23-9-8-18-16(11-23)19(22-26-18)13-3-5-14(21)6-4-13/h2-7,10,24H,8-9,11H2,1H3
• InChIKey: FIFFCDIMHLRIIV-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]-5-methylphenol
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylphenol
• 别名: 2-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.274209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5876966
• LogD (pH = 7.4): 4.5343733
• Log P: 4.5884213
• 摩尔折射率: 100.873 cm^3
• 极化性: 38.717663 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: 2.82
• LOG S: -3.72
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2