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

• ChemBase编号: 712480
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2CC)C)C1)c1cc(OC)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H21N3O4/c1-4-16-18(12(2)26-21-16)20(24)23-9-8-17-15(11-23)19(22-27-17)13-6-5-7-14(10-13)25-3/h5-7,10H,4,8-9,11H2,1-3H3
• InChIKey: GKOQKPOISZGNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole
• IUPAC传统名: 3-ethyl-4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole
• 别名: 5-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-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): 2.362855
• LogD (pH = 7.4): 2.362862
• Log P: 2.362862
• 摩尔折射率: 101.3194 cm^3
• 极化性: 38.370632 Å^3
• 极化表面积: 81.6 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: 2.52
• LOG S: -3.64
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 2