2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide

• ChemBase编号: 435588
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)NC(C(=O)N)CCCC)c(nc(o1)CC)C
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C13H21N3O3/c1-4-6-7-9(12(14)17)16-13(18)11-8(3)15-10(5-2)19-11/h9H,4-7H2,1-3H3,(H2,14,17)(H,16,18)
• InChIKey: OERPYUPWZSHUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide
• IUPAC传统名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)formamido]hexanamide
• 别名: N~2~-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]norleucinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.71

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.977382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5158894
• LogD (pH = 7.4): 0.51589
• Log P: 0.5158901
• 摩尔折射率: 70.4058 cm^3
• 极化性: 26.849886 Å^3
• 极化表面积: 98.22 Å^2