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

• ChemBase编号: 621098
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(noc2CCN(C(=O)c2cnc(cc2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H19N3O3/c1-13-6-7-15(11-21-13)20(24)23-9-8-18-17(12-23)19(22-26-18)14-4-3-5-16(10-14)25-2/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: BSFGVZRDYPVPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylpyridine
• IUPAC传统名: 5-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylpyridine
• 别名: 3-(3-methoxyphenyl)-5-[(6-methyl-3-pyridinyl)carbonyl]-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): 1.8519609
• LogD (pH = 7.4): 1.8801744
• Log P: 1.880547
• 摩尔折射率: 97.9439 cm^3
• 极化性: 37.86373 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.54
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2