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

• ChemBase编号: 472758
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C22H25ClN4O2/c1-15-12-17(4-6-20(15)28-3)22-25-19(16(2)29-22)14-26-8-10-27(11-9-26)21-7-5-18(23)13-24-21/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: DWVVYSSCUOBPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[2-(4-methoxy-3-methylphenyl)-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): 3.084983
• LogD (pH = 7.4): 4.1704617
• Log P: 4.2371573
• 摩尔折射率: 126.0536 cm^3
• 极化性: 44.335648 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: 3.68
• LOG S: -5.28
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4