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

• ChemBase编号: 438786
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(noc1CCN(C2)Cc1nc(oc1)C(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)20-21-15(12-25-20)10-23-8-7-18-17(11-23)19(22-26-18)14-5-4-6-16(9-14)24-3/h4-6,9,12-13H,7-8,10-11H2,1-3H3
• InChIKey: XXRXJGDMRDKWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 2-isopropyl-4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazole
• 别名: 5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3-(3-methoxyphenyl)-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): 2.183713
• LogD (pH = 7.4): 2.9708042
• Log P: 3.0002038
• 摩尔折射率: 99.0095 cm^3
• 极化性: 38.87704 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.1
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5