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

• ChemBase编号: 558553
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)C(C)(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2,3)17(21)20-9-8-15-14(11-20)16(19-23-15)12-6-5-7-13(10-12)22-4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: FNNPYPUAVOODQK-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
• 别名: 5-(2,2-dimethylpropanoyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9122107
• LogD (pH = 7.4): 2.9122114
• Log P: 2.9122114
• 摩尔折射率: 88.5412 cm^3
• 极化性: 34.985645 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.75
• LOG S: -2.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2