1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 862571
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cn(nc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-23-12-14(11-21-23)6-7-19(25)24-9-8-18-17(13-24)20(22-27-18)15-4-3-5-16(10-15)26-2/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: MUWPFCOZEAVVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-(3-methoxyphenyl)-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 1.81934
• LogD (pH = 7.4): 1.8194422
• Log P: 1.8194435
• 摩尔折射率: 113.0651 cm^3
• 极化性: 39.467003 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -3.64
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4