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

• ChemBase编号: 828846
• 分子式: C19H17ClN4O5
• 平均质量: 416.81508
• 单一同位素质量: 416.08874734
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H17ClN4O5/c20-13-8-14(11-21-10-13)28-12-15-9-16(22-29-15)18(25)23-3-5-24(6-4-23)19(26)17-2-1-7-27-17/h1-2,7-11H,3-6,12H2
• InChIKey: CKJZFUISHRYXIR-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-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(furan-2-carbonyl)piperazine
• 别名: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88224924
• LogD (pH = 7.4): 0.88323164
• Log P: 0.8832442
• 摩尔折射率: 102.9837 cm^3
• 极化性: 38.41489 Å^3
• 极化表面积: 101.91 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: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.31
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 5