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

• ChemBase编号: 532067
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H23ClN4O3/c20-14-9-16(12-21-11-14)26-13-17-10-18(22-27-17)19(25)24-7-5-23(6-8-24)15-3-1-2-4-15/h9-12,15H,1-8,13H2
• InChIKey: UMZCBQJUVNKMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09723729
• LogD (pH = 7.4): 1.7384851
• Log P: 2.0966306
• 摩尔折射率: 102.0643 cm^3
• 极化性: 38.96866 Å^3
• 极化表面积: 71.7 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: 2.54
• LOG S: -2.85
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5