N,N-diethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 628054
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(CC)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C15H26N4O2/c1-4-17-7-9-18(10-8-17)12-13-11-14(16-21-13)15(20)19(5-2)6-3/h11H,4-10,12H2,1-3H3
• InChIKey: KXYWGPBLJSYSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-diethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N,N-diethyl-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4773095
• LogD (pH = 7.4): 0.25371906
• Log P: 0.8005753
• 摩尔折射率: 84.7159 cm^3
• 极化性: 31.743322 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.45
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6