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

• ChemBase编号: 617520
• 分子式: C21H22ClFN4O2
• 平均质量: 416.8763832
• 单一同位素质量: 416.14153186
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H22ClFN4O2/c1-14-18(25-21(29-14)15-3-5-17(23)19(11-15)28-2)13-26-7-9-27(10-8-26)20-6-4-16(22)12-24-20/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: BIPXQFBWWGHFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[2-(4-fluoro-3-methoxyphenyl)-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): 2.7541234
• LogD (pH = 7.4): 3.8056374
• Log P: 3.8664377
• 摩尔折射率: 121.2288 cm^3
• 极化性: 42.26405 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: 3.2
• LOG S: -5.12
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4