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

• ChemBase编号: 633811
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H17N3O4/c1-11-8-15(19-24-11)18(22)21-7-6-16-14(10-21)17(20-25-16)12-4-3-5-13(9-12)23-2/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: PMZKHPCMULTQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole
• 别名: 3-(3-methoxyphenyl)-5-[(5-methyl-3-isoxazolyl)carbonyl]-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): 1.9168061
• LogD (pH = 7.4): 1.9168063
• Log P: 1.9168063
• 摩尔折射率: 91.729 cm^3
• 极化性: 34.780373 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 2