N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 714088
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1C(c3noc(c3)C)CCCC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-3-22-16-8-7-13(11-17(16)26-19(22)25)20-18(24)23-9-5-4-6-15(23)14-10-12(2)27-21-14/h7-8,10-11,15H,3-6,9H2,1-2H3,(H,20,24)
• InChIKey: CIOKWQSAPGGZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3363907
• LogD (pH = 7.4): 2.3363907
• Log P: 2.3363917
• 摩尔折射率: 100.0312 cm^3
• 极化性: 37.052483 Å^3
• 极化表面积: 87.91 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: 1.64
• LOG S: -3.3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3