1-(5-chloropyridin-2-yl)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 344090
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-11-13(10-23-2)15(19-24-11)16(22)21-7-5-20(6-8-21)14-4-3-12(17)9-18-14/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: DDSHOEZGVYIZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7838302
• LogD (pH = 7.4): 1.8156198
• Log P: 1.8160416
• 摩尔折射率: 92.2266 cm^3
• 极化性: 33.753242 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.86
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4