3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 717092
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-11-13(2)20-17(24)16(12)18(25)22-7-9-23(10-8-22)19-21-14-5-3-4-6-15(14)26-19/h3-6,11H,7-10H2,1-2H3,(H,20,24)
• InChIKey: SQXGYMQBIHAAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4590532
• LogD (pH = 7.4): 1.4589684
• Log P: 1.4590579
• 摩尔折射率: 98.5233 cm^3
• 极化性: 37.537964 Å^3
• 极化表面积: 78.68 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: 1.37
• LOG S: -2.94
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2