4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-cyclohexylpiperazin-2-one

• ChemBase编号: 522227
• 分子式: C20H23ClN4O4
• 平均质量: 418.87402
• 单一同位素质量: 418.14078292
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H23ClN4O4/c21-14-8-16(11-22-10-14)28-13-17-9-18(23-29-17)20(27)24-6-7-25(19(26)12-24)15-4-2-1-3-5-15/h8-11,15H,1-7,12-13H2
• InChIKey: RICPRQKNUAWXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-cyclohexylpiperazin-2-one
• IUPAC传统名: 4-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1-cyclohexylpiperazin-2-one
• 别名: 4-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-1-cyclohexyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6399527
• LogD (pH = 7.4): 1.6409351
• Log P: 1.6409476
• 摩尔折射率: 106.3464 cm^3
• 极化性: 40.55301 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.09
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5