3-(4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 689994
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C#CCO)cc1)c1cc(OC)ccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C23H22N2O3/c1-27-20-6-2-5-19(14-20)23-21-16-25(12-11-22(21)28-24-23)15-18-9-7-17(8-10-18)4-3-13-26/h2,5-10,14,26H,11-13,15-16H2,1H3
• InChIKey: VQUQLNXHROAFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0871046
• LogD (pH = 7.4): 2.806025
• Log P: 3.316748
• 摩尔折射率: 107.628 cm^3
• 极化性: 42.502563 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.34
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6