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

• ChemBase编号: 509578
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-5-7-8-12(14(17)20)18-15(21)11-9-10(3)13(6-2)19(4)16(11)22/h9,12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)
• InChIKey: SHNQJGMZTRFVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.708717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8639353
• LogD (pH = 7.4): 0.8639337
• Log P: 0.86393553
• 摩尔折射率: 86.487 cm^3
• 极化性: 32.63229 Å^3

Provided by Chembridge

• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.38