N-butyl-2-[1-(5-cyclopropyl-1,3-oxazol-4-yl)-N-methylformamido]acetamide

• ChemBase编号: 525759
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N(CC(=O)NCCCC)C)c(C2CC2)ocn1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C14H21N3O3/c1-3-4-7-15-11(18)8-17(2)14(19)12-13(10-5-6-10)20-9-16-12/h9-10H,3-8H2,1-2H3,(H,15,18)
• InChIKey: GVWCQZAERGEHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(5-cyclopropyl-1,3-oxazol-4-yl)-N-methylformamido]acetamide
• IUPAC传统名: N-butyl-2-[1-(5-cyclopropyl-1,3-oxazol-4-yl)-N-methylformamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-5-cyclopropyl-N-methyl-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.832628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44092634
• LogD (pH = 7.4): 0.44092634
• Log P: 0.44092637
• 摩尔折射率: 74.2874 cm^3
• 极化性: 28.038656 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.43
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7