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

• ChemBase编号: 321042
• 分子式: C19H16ClN3O4
• 平均质量: 385.80104
• 单一同位素质量: 385.08293369
• SMILES: c12c(noc2CCN(C(=O)c2oc(c3c(Cl)cccc3)cc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O4/c1-21-18(24)17-12-10-23(9-8-15(12)27-22-17)19(25)16-7-6-14(26-16)11-4-2-3-5-13(11)20/h2-7H,8-10H2,1H3,(H,21,24)
• InChIKey: REMICSOFPFXDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.071681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7831293
• LogD (pH = 7.4): 1.7831212
• Log P: 1.7831295
• 摩尔折射率: 100.0944 cm^3
• 极化性: 37.981895 Å^3
• 极化表面积: 88.58 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: 1
• Log P: 1.18
• LOG S: -3.02
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3