4-({[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}amino)-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 329670
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(noc(c1)CNc1cc(C(=O)NC2CC2)ncc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nccc(c1)NCc1onc(c1)c1ccccc1Cl)NC1CC1
• InChI: InChI=1S/C19H17ClN4O2/c20-16-4-2-1-3-15(16)17-10-14(26-24-17)11-22-13-7-8-21-18(9-13)19(25)23-12-5-6-12/h1-4,7-10,12H,5-6,11H2,(H,21,22)(H,23,25)
• InChIKey: ODADACDXDDPYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}amino)-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: 4-({[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}amino)-N-cyclopropylpyridine-2-carboxamide
• 别名: 4-({[3-(2-chlorophenyl)-5-isoxazolyl]methyl}amino)-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.700075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.727783
• LogD (pH = 7.4): 2.7992237
• Log P: 2.8002226
• 摩尔折射率: 100.4103 cm^3
• 极化性: 38.452858 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6