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

• ChemBase编号: 378063
• 分子式: C25H25ClN4O2
• 平均质量: 448.9446
• 单一同位素质量: 448.16660374
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncc(cc2)Cl)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C25H25ClN4O2/c1-17-22(16-29-11-13-30(14-12-29)24-10-7-18(26)15-27-24)28-25(32-17)21-8-9-23(31-2)20-6-4-3-5-19(20)21/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: DOLZOXSQCTZWMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4648852
• LogD (pH = 7.4): 4.630253
• Log P: 4.7132125
• 摩尔折射率: 137.4626 cm^3
• 极化性: 50.086094 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.72
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4