2-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]hexanamide

• ChemBase编号: 500514
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C15H23N3O3/c1-5-6-7-11(13(16)19)18-15(21)12-9(3)8(2)10(4)17-14(12)20/h11H,5-7H2,1-4H3,(H2,16,19)(H,17,20)(H,18,21)
• InChIKey: DDFKADHVUAMVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]hexanamide
• IUPAC传统名: 2-[(4,5,6-trimethyl-2-oxo-1H-pyridin-3-yl)formamido]hexanamide
• 别名: N~2~-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]norleucinamide

理论计算性质

JChem

• Acid pKa: 11.26744
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.36109748
• LogD (pH = 7.4): 0.36104614
• Log P: 0.36109835
• 摩尔折射率: 81.3483 cm^3
• 极化性: 30.796833 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.89
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 6