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

• ChemBase编号: 792754
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1C(c3cnccc3)CCCC1)c2)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C19H20N4O3/c1-22-16-11-14(7-8-17(16)26-19(22)25)21-18(24)23-10-3-2-6-15(23)13-5-4-9-20-12-13/h4-5,7-9,11-12,15H,2-3,6,10H2,1H3,(H,21,24)
• InChIKey: UEDNPWCMEIBDGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8955884
• LogD (pH = 7.4): 1.9631907
• Log P: 1.9641435
• 摩尔折射率: 96.9811 cm^3
• 极化性: 36.513157 Å^3
• 极化表面积: 74.77 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: 1.3
• LOG S: -1.58
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 2