N-(8-chloroquinolin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 336474
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12-11-16(23-26-12)17-6-2-3-10-24(17)19(25)22-15-8-7-14(20)18-13(15)5-4-9-21-18/h4-5,7-9,11,17H,2-3,6,10H2,1H3,(H,22,25)
• InChIKey: JYQWLHHZUWVAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloroquinolin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(8-chloroquinolin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(8-chloroquinolin-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.605476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5182865
• LogD (pH = 7.4): 3.5188267
• Log P: 3.5188363
• 摩尔折射率: 100.6866 cm^3
• 极化性: 38.82765 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2