2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 846588
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1cccc2c1cccc2
• InChI: InChI=1S/C27H25N3O2/c1-18-24(29-27(31-18)22-12-6-9-19-8-2-3-11-21(19)22)17-30-15-7-10-20(16-30)26-28-23-13-4-5-14-25(23)32-26/h2-6,8-9,11-14,20H,7,10,15-17H2,1H3
• InChIKey: YOSPKNRGUJUSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.242623
• LogD (pH = 7.4): 4.005969
• Log P: 5.047108
• 摩尔折射率: 134.2374 cm^3
• 极化性: 50.813522 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.67
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4