5,6-dimethyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 818156
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H21N3O3/c1-10-8-13(16(21)18-12(10)3)17(22)20-7-5-4-6-15(20)14-9-11(2)23-19-14/h8-9,15H,4-7H2,1-3H3,(H,18,21)
• InChIKey: BJFOWAMJQORFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 极化性: 32.522583 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.002436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1223197
• LogD (pH = 7.4): 1.1222265
• Log P: 1.1223227
• 摩尔折射率: 88.4057 cm^3

Provided by Chembridge

• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.01