1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 360494
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(C(=O)N2CC(CC2)N)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(C1)N
• InChI: InChI=1S/C15H25N5O2/c1-2-18-5-7-19(8-6-18)11-13-9-14(17-22-13)15(21)20-4-3-12(16)10-20/h9,12H,2-8,10-11,16H2,1H3
• InChIKey: SKPDVZXBWVLOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: 1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• 别名: 1-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.014654
• LogD (pH = 7.4): -3.2531197
• Log P: -0.7618226
• 摩尔折射率: 85.7351 cm^3
• 极化性: 32.55131 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -3.25
• LOG S: 0.02
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4