3-(3-methoxyphenyl)-5-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 549672
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c12c(noc1CCN(C2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(C)CC2
• InChI: InChI=1S/C14H16N2O2/c1-16-7-6-13-12(9-16)14(15-18-13)10-4-3-5-11(8-10)17-2/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: JRXMPVOMHRYKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-methyl-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): -0.46395105
• LogD (pH = 7.4): 1.2823125
• Log P: 1.8857806
• 摩尔折射率: 70.5676 cm^3
• 极化性: 27.868488 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 2.13
• LOG S: -1.25
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 1