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

• ChemBase编号: 582838
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CCCn1nnnc1C)CC2
• InChI: InChI=1S/C18H22N6O2/c1-13-19-21-22-24(13)9-4-8-23-10-7-17-16(12-23)18(20-26-17)14-5-3-6-15(11-14)25-2/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: YNDYXMZHLBVLKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3184562
• LogD (pH = 7.4): 0.45398945
• Log P: 1.2499918
• 摩尔折射率: 111.4393 cm^3
• 极化性: 37.889797 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.41
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6