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

• ChemBase编号: 395519
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H19ClN2O2/c1-13-10-14(2-7-18(13)24)11-23-9-8-19-17(12-23)20(22-25-19)15-3-5-16(21)6-4-15/h2-7,10,24H,8-9,11-12H2,1H3
• InChIKey: AXGBMTJUEBKFRK-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]pyridin-5-yl]methyl}-2-methylphenol
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-methylphenol
• 别名: 4-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.853744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3290093
• LogD (pH = 7.4): 4.0523047
• Log P: 4.5818257
• 摩尔折射率: 100.5439 cm^3
• 极化性: 39.170197 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 3.26
• LOG S: -2.98
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3