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

• ChemBase编号: 528482
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O4/c1-24-7-6-21-2-4-22(5-3-21)17(23)16-9-15(26-20-16)12-25-14-8-13(18)10-19-11-14/h8-11H,2-7,12H2,1H3
• InChIKey: ASVDYYRNWYYFAZ-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-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(2-methoxyethyl)piperazine
• 别名: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.295415
• LogD (pH = 7.4): 0.649398
• Log P: 0.69495326
• 摩尔折射率: 96.6946 cm^3
• 极化性: 36.760647 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.16
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6