2-ethyl-5-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 787334
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(noc2CCN(C(=O)c2cnc(nc2)CC)C1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C20H20N4O3/c1-3-18-21-10-14(11-22-18)20(25)24-8-7-17-16(12-24)19(23-27-17)13-5-4-6-15(9-13)26-2/h4-6,9-11H,3,7-8,12H2,1-2H3
• InChIKey: ZNWXASPXEPXAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2-ethylpyrimidin-5-yl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1958287
• LogD (pH = 7.4): 2.1958408
• Log P: 2.195841
• 摩尔折射率: 101.4249 cm^3
• 极化性: 38.821724 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.16
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4