5-ethyl-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 422332
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(noc1CCN(C2)Cc1ncc(cc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O2/c1-3-15-7-8-17(22-12-15)13-24-10-9-20-19(14-24)21(23-26-20)16-5-4-6-18(11-16)25-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: KBMGXJSILWPDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 5-ethyl-2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 5-[(5-ethylpyridin-2-yl)methyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Log P: 3.4320433
• 摩尔折射率: 102.1433 cm^3
• 极化性: 40.178272 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2862446
• LogD (pH = 7.4): 3.3658018

Provided by Chembridge

• Log P: 2.23
• LOG S: -1.34
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0