1-(5-chloropyridin-2-yl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 558584
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c(oc(c1CN1CCN(c2ncc(cc2)Cl)CC1)C)c1oc(cc1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C19H21ClN4O2/c1-13-3-5-17(25-13)19-22-16(14(2)26-19)12-23-7-9-24(10-8-23)18-6-4-15(20)11-21-18/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: ZSSIHKFFVOMIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.174936
• LogD (pH = 7.4): 3.0983877
• Log P: 3.1412148
• 摩尔折射率: 112.0898 cm^3
• 极化性: 38.717552 Å^3
• 极化表面积: 58.54 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: 3.05
• LOG S: -4.6
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 4