N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 436366
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H19N3O4/c1-24-14-5-2-4-13(10-14)18-16-12-22(8-7-17(16)26-21-18)19(23)20-11-15-6-3-9-25-15/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,23)
• InChIKey: RBRINZKKMZWNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: N-(2-furylmethyl)-3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0173435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7875249
• LogD (pH = 7.4): 1.787525
• Log P: 1.7875252
• 摩尔折射率: 95.4157 cm^3
• 极化性: 37.06496 Å^3
• 极化表面积: 80.74 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.21
• 极化表面积: 80.74 Å^2
• 可自由旋转的化学键: 3