5,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 499007
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H21N5O3/c1-10-8-13(15(22)17-11(10)2)16(23)21-6-4-20(5-7-21)9-14-18-12(3)24-19-14/h8H,4-7,9H2,1-3H3,(H,17,22)
• InChIKey: HECLUPANPWOEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16730599
• LogD (pH = 7.4): -0.13953914
• Log P: -0.13907298
• 摩尔折射率: 91.0665 cm^3
• 极化性: 33.211723 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.61
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3