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

• ChemBase编号: 748971
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)COC)c1cc(OC)ccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C19H20N4O3/c1-24-11-14-9-18(21-12-20-14)23-7-6-17-16(10-23)19(22-26-17)13-4-3-5-15(8-13)25-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: CLULVQKYNUTDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-[6-(methoxymethyl)pyrimidin-4-yl]-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): 2.3936079
• LogD (pH = 7.4): 2.40495
• Log P: 2.4050965
• 摩尔折射率: 99.0888 cm^3
• 极化性: 37.805504 Å^3
• 极化表面积: 73.51 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: 0.95
• LOG S: -2.58
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5