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

• ChemBase编号: 585554
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12c(noc2CCN(C(=O)c2c(cco2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O4/c1-12-7-9-24-18(12)19(22)21-8-6-16-15(11-21)17(20-25-16)13-4-3-5-14(10-13)23-2/h3-5,7,9-10H,6,8,11H2,1-2H3
• InChIKey: BHSHQDMMASDXAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.540517
• LogD (pH = 7.4): 2.5405173
• Log P: 2.5405173
• 摩尔折射率: 92.9414 cm^3
• 极化性: 35.63968 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.57
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 2