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

• ChemBase编号: 762561
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)COC)c1cc(OC)ccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O3/c1-25-13-19-21-9-14(10-22-19)11-24-7-6-18-17(12-24)20(23-27-18)15-4-3-5-16(8-15)26-2/h3-5,8-10H,6-7,11-13H2,1-2H3
• InChIKey: IFWSMDWRHSLKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 5-{[2-(methoxymethyl)pyrimidin-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.67670685
• LogD (pH = 7.4): 1.9021888
• Log P: 2.0004358
• 摩尔折射率: 102.9223 cm^3
• 极化性: 40.03429 Å^3
• 极化表面积: 73.51 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: 0.3
• LOG S: -1.12
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6